lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C#Cc2cccc(C(=O)O)c2)cc1Cc1cnc2nc(N)nc(N)c2c1OC
InChIKey: ALHLOZBFTBSCIB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.47, ALogP 2.9, HBA 8, HBD 3, PSA 146.47, QED 0.39
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc2ccccc2c1
InChIKey: CITKSRHOUMQGOI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 380.5, ALogP 5.71, HBA 4, HBD 1, PSA 56.73, QED 0.42
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\CNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: PIYDBRKFQAMHCU-LVTIVQEQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin) using Bz-lle-Glu-Gly-Arg-pNA as chromogenic substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 775.93, ALogP 1.45, HBA 10, HBD 8, PSA 246.59, QED 0.05
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C1CCCCC1)N(C#N)Cc1ccc(Cl)cc1
InChIKey: CJDAPCDGESTEPR-XCZPVHLTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 592.17, ALogP 5.16, HBA 6, HBD 2, PSA 105.54, QED 0.18
Compound (SMILES): Fc1ccccc1COc1cccc(-c2n[nH]cc2-c2ccncn2)c1
InChIKey: AOISRSIVKJVXHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G1210 reisudes) (unknown origin) expressed in Sf21 cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 346.37, ALogP 4.25, HBA 4, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2)cc1F
InChIKey: KYLNKDYJRYRPPS-ABLSDCBGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 466.96, ALogP 3.5, HBA 5, HBD 0, PSA 72.91, QED 0.48
Compound (SMILES): Cc1cc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c(F)c1NS(=O)(=O)Cc1ccccc1
InChIKey: QPRFTBDGRCHUGW-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 566.63, ALogP 5.02, HBA 8, HBD 3, PSA 118.13, QED 0.26
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-c5ccncc5)c4)CC3)cc2)cc1OC
InChIKey: NYGVSDJVAMBLFR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 677.81, ALogP 8.2, HBA 7, HBD 2, PSA 105.68, QED 0.15
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: ZNOJXDYZRAJEMN-CVWNIFJYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1112.26
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccccc1F
InChIKey: SNIVXBJYZGVETC-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 460.51, ALogP 4.02, HBA 5, HBD 1, PSA 85.67, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)NCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)O)C(=O)O
InChIKey: OGSLPFVOTRJLSS-KPSUARNHSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1490.71
Compound (SMILES): CC(C)NC(=O)c1cncc(-c2cccc(C(=O)O)c2)c1
InChIKey: JDFUEJIXFZRBIG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.31, ALogP 2.58, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): COc1cccc2c(N3CCC(CCP(=O)(O)O)CC3)c(C#N)cnc12
InChIKey: OUQXMNXTSCMWNH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) using cGAMP as substrate assessed as inhibition constant at pH 7.4
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 375.37, ALogP 2.9, HBA 5, HBD 2, PSA 106.68, QED 0.77
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCCN(C)C)n(C)n3)n2)c1
InChIKey: JDBAXBRLMKZVSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 407.52, ALogP 2.92, HBA 7, HBD 2, PSA 87.97, QED 0.56
Compound (SMILES): Cn1cnc2c(Nc3cc(N)ncn3)cc(OC(C3CC3)C(F)(F)F)nc21
InChIKey: BUQPRNWSUGYOIZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 379.35, ALogP 2.8, HBA 8, HBD 2, PSA 103.77, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NNc2nc(-c3cc4ccccc4oc3=O)cs2)c(C)c1
InChIKey: MKJGMVPYQNQHMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.45, ALogP 3.99, HBA 7, HBD 2, PSA 93.46, QED 0.38
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4sccc4c3)nn2)cc1F
InChIKey: IILWUIIKXLBCPO-ZKKBRJJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 26.11 nM (pChEMBL 7.579999923706055)
Descriptors: MW 382.44, ALogP 4.41, HBA 5, HBD 1, PSA 42.74, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C1CCCC1)C(=O)NCC(=O)N[C@H]1CCC(=O)OB1O
InChIKey: KLVPYSPCPBPHBY-YTBOOFRCSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 579.46
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)c(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: MDPOALNUSPYGFB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 542.64, ALogP 5.93, HBA 7, HBD 2, PSA 110.28, QED 0.25
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4cccc(N)c4)c3c2)c1
InChIKey: ACRUGFZYPIFDNR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.49, ALogP 4.59, HBA 4, HBD 3, PSA 96.69, QED 0.34
Compound (SMILES): C(#Cc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12)c1ccccn1
InChIKey: PUYYOZZQINTOIS-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 74.68 nM (pChEMBL 7.130000114440918)
Descriptors: MW 408.46, ALogP 3.62, HBA 5, HBD 1, PSA 63.27, QED 0.49
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)C2)cc1[N+](=O)[O-]
InChIKey: CFBFCDUHXHPLKU-CSRAAECXSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 493.97, ALogP 3.27, HBA 7, HBD 0, PSA 116.05, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(CC2CC3C=CC2C3)C1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: SFEJHJONVMMWHN-OCQMGLTQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 516.64, ALogP 1.4, HBA 6, HBD 3, PSA 133.91, QED 0.27
Compound (SMILES): CN(CCN)Cc1csc(-c2ccc(C(=N)N)nc2)n1.Cl
InChIKey: QYPXSGQSLRBQLL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 assessed as methyltransferase activity using Histone H4 /H4 (1-15)-Biotin as substrate by radioisotope based MT HotSpot assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 290.4, ALogP 0.88, HBA 6, HBD 3, PSA 104.91, QED 0.54
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(Cn4cnc5c(N6CCNCC6)ncnc54)nc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: JMWFCYTVJBGCRD-ODXCVMAQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 incubated for 60 mins by red fluorescent-probe-based microsomal assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 722.89, ALogP 3.84, HBA 14, HBD 2, PSA 166.07, QED 0.2
Compound (SMILES): COc1c(C#N)cc(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: QCOGTIHDZBOWPT-KMRAIJCXSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 551.68, ALogP 4.43, HBA 6, HBD 3, PSA 137.75, QED 0.41
Compound (SMILES): Cn1cnc(Cn2c(=O)cc(Nc3cc4cn(C)nc4cc3C(F)(F)F)n(Cc3cc(Cl)c(Cl)cc3F)c2=O)n1
InChIKey: NRIBKZUDHNVRGR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 597.36, ALogP 4.33, HBA 10, HBD 1, PSA 104.56, QED 0.23
Compound (SMILES): CN1CCN(C(=O)c2cc(C3CC3)cc([N+](=O)[O-])c2N[C@@H]2CCC[C@@H]2NC(=O)c2cc(=O)[nH]c3c(F)cccc23)CC1
InChIKey: ODQMJVFFEFJACI-RPWUZVMVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 576.63, ALogP 3.6, HBA 7, HBD 3, PSA 140.68, QED 0.29
Compound (SMILES): CCn1cc2c(n1)c(=O)n(-c1cncnc1)c1cc(Cl)ccc21
InChIKey: FFHNSWNYLWPDLX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 325.76, ALogP 2.8, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): COc1ccc(Nc2nc3ccccc3[nH]2)cc1
InChIKey: HZAZEFOPMLDKIC-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 239.28, ALogP 3.32, HBA 3, HBD 2, PSA 49.94, QED 0.74
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCN5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
InChIKey: XRRMNZJUZRPHGN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 755.81, ALogP 4.07, HBA 12, HBD 1, PSA 153.36, QED 0.19
Compound (SMILES): COc1cc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)cc(C(F)(F)F)c1
InChIKey: HFLUUBSUJMCGRQ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in CHO cells by cAMP assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 599.46, ALogP 6.01, HBA 7, HBD 1, PSA 83.72, QED 0.25
Compound (SMILES): CNC[C@H](O)CN(C)Cc1ccccc1OC1CCC(COC)(COC)CC1
InChIKey: ILHAASUEJBNZOF-IBGZPJMESA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 394.56, ALogP 2.3, HBA 6, HBD 2, PSA 63.19, QED 0.57
Compound (SMILES): CCSc1nc2sc3c(c2c(=O)n1CC)CCc1ccccc1-3
InChIKey: MTMDCAQQYRTPCY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) using fluorogenic peptide substrate by fluorescent assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 342.49, ALogP 4.36, HBA 5, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): COc1ccc(Nc2nc(=O)n(Cc3ccc[nH]c3=O)c(=O)n2Cc2cc(F)c(F)c(F)c2)cc1
InChIKey: SFCSHRCKIFNVRT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 485.42, ALogP 2.36, HBA 8, HBD 2, PSA 111.01, QED 0.39
Compound (SMILES): CCC1CCc2c(sc(NC(=O)CCCC(=O)Nc3sc4c(c3C(N)=O)CCC(CC)C4)c2C(N)=O)C1
InChIKey: SEZSJALNCORZIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Inhibition of GST-tagged human PP5 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 544.74, ALogP 4.78, HBA 6, HBD 4, PSA 144.38, QED 0.34
Compound (SMILES): O=c1cc(CNC2CCCCC2)nc(Nc2cccc(O)c2)[nH]1
InChIKey: HPYVMGLYOLWQPY-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 314.39, ALogP 2.64, HBA 5, HBD 4, PSA 90.04, QED 0.68
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(OCc3c(-c5c(F)cccc5Cl)noc3C3CC3)C4)cc21
InChIKey: MKEYIZNEKWGGSX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 459.1 nM (pChEMBL 6.340000152587891)
Descriptors: MW 564.06, ALogP 7.17, HBA 6, HBD 1, PSA 80.73, QED 0.26
Compound (SMILES): CC(=O)Nc1cccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1
InChIKey: CUYDWUYBCMJOOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 125.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 426.52, ALogP 4, HBA 5, HBD 2, PSA 77.15, QED 0.52
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-n5cncn5)c4)CC3)cc2)cc1OC
InChIKey: YWYFZCNIIYSARQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 668.76, ALogP 5.66, HBA 10, HBD 2, PSA 126.74, QED 0.19
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCOc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: OKWAYLDTCRMJLD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 982.99, ALogP 5.57, HBA 13, HBD 3, PSA 215.77, QED 0.07
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Oc3ccc(F)cc3)c2)cc1O
InChIKey: VQORFUITFOLAHL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 325.3, ALogP 4.08, HBA 4, HBD 2, PSA 79.65, QED 0.76
Compound (SMILES): C#Cc1cc(OC)c(-c2ccc3nc(NC(=O)NCO)sc3c2)cc1C=O
InChIKey: HZUQHCPFAIOHGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL kinase (unknown origin) assessed as inhibition constant
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.41, ALogP 2.84, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): Nc1n[nH]c(=O)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(OC(F)(F)F)c1)nn2CCC1CNC1
InChIKey: HJYUFPSFSUFGIK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 553.55, ALogP 3.01, HBA 8, HBD 3, PSA 131.16, QED 0.32
Compound (SMILES): CC(C)(O)c1cc2nc([C@H]3CC[C@H](CN4CC5(CC(CCNc6cccc7c6C(=O)N([C@H]6CCC(=O)NC6=O)C7=O)C5)C4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: WDRJGMSUTPVXDH-CWAYLNQUSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 871.98, ALogP 7.08, HBA 11, HBD 4, PSA 173.93, QED 0.11
Compound (SMILES): CN(CCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1
InChIKey: TXXHHAICAYYMLP-SCXZZJSSSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 801.87, ALogP 6.02, HBA 10, HBD 3, PSA 166.83, QED 0.11
Compound (SMILES): Nc1n[nH]c(=O)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(OC(F)(F)F)c1)nn2CCC1CCCCC1
InChIKey: JRPKDCVNUUQHJD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.61, ALogP 5.37, HBA 7, HBD 2, PSA 119.13, QED 0.3
Compound (SMILES): O=c1nc(C(F)(F)F)[nH]c2c1nnn2Cc1ccccc1
InChIKey: KKNDKUMPPJBEQT-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of BRC4-biotinylated peptide from human RAD51 by competitive ELISA
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.22, ALogP 1.58, HBA 5, HBD 1, PSA 76.46, QED 0.78
Compound (SMILES): Cl.Cl.NCC(=O)NCCCCCCn1nnc(-c2ccncc2)n1
InChIKey: GQFCNLKXBFSGQY-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 303.37, ALogP 0.37, HBA 7, HBD 2, PSA 111.61, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(CC2CCCCC2)C1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VGSWJDSJKKUBMQ-JTGDWONASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 506.64, ALogP 1.77, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CCCCNC1=O)C(N)=O
InChIKey: ANKQCHLQGGKNBJ-FDTYECOMSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 313 nM (pChEMBL 6.5)
Descriptors: MW 1262.34
Compound (SMILES): CCOC(=O)C(=O)c1cn(CCCCCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIKey: RFNLWQZHFXEYES-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 584.76, ALogP 9.04, HBA 5, HBD 1, PSA 60.33, QED 0.05
Compound (SMILES): COCCN1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](c2c(F)cc(OC)cc2F)C1
InChIKey: BTQBAZMXBJZZOA-PXNSSMCTSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 453.92, ALogP 4.25, HBA 4, HBD 2, PSA 62.83, QED 0.66
Compound (SMILES): CCOC(=O)N1CCC(C)(C2C=C(O)N3N=C(C)C(c4ccc(F)cc4)C3=N2)CC1
InChIKey: ZIJNTBRUPWHTJW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Antagonist activity at TRPC6 (unknown origin) assessed as inhibition of channel activity
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.48, ALogP 4.04, HBA 6, HBD 1, PSA 77.73, QED 0.81
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCCC5)ccn4)c3)cc21
InChIKey: UVSZGHBPMOAFSS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 427.51, ALogP 4.45, HBA 7, HBD 1, PSA 88.83, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c[n+](CCO)c1ccc(Cl)cc21.[Br-]
InChIKey: BXTKNQXIEVDPSB-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.75, ALogP 2.93, HBA 2, HBD 1, PSA 33.34, QED 0.59
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1ccc(Cl)cc1Cl
InChIKey: BZHPBJYWHSEJRL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 339.27, ALogP 3.96, HBA 3, HBD 1, PSA 38.49, QED 0.83
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Cn3c(-c4nonc4N)nc4ccccc43)cc2)CC1
InChIKey: TWKTVNCRRONGAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 99.8 nM (pChEMBL 7)
Descriptors: MW 446.52, ALogP 2.05, HBA 9, HBD 2, PSA 118.34, QED 0.46
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(F)c(F)c1)N(C#N)Cc1ccc(Cl)cc1
InChIKey: QOVPDOWCMZTKDR-VWLOTQADSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 510.97, ALogP 4.63, HBA 4, HBD 1, PSA 76.44, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Br)cc1)[C@@H]1C2CCC([C@@H]1C(=O)O)C21CC1
InChIKey: CVTBABUFIBCHCY-PQAZSJQKSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in CHO cells by cAMP assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.24, ALogP 3.52, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIKey: JLCCNYVTIWRPIZ-OAQYLSRUSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 452.56, ALogP 1.05, HBA 7, HBD 3, PSA 110.69, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: RNAZXPPYTJRQHE-ZTNCMTBISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1089.36
Compound (SMILES): O=C1CCC2(CC(c3ccccc3F)=NO2)C(=O)N1
InChIKey: NKWPQDUODSHPBY-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.24, ALogP 1.13, HBA 4, HBD 1, PSA 67.76, QED 0.77
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
InChIKey: PWSZVABQPWCKIQ-DQNYIQSGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 1750.06
Compound (SMILES): Cc1nc2[nH]c(-c3ccc([N+](=O)[O-])cc3)cc(=O)n2n1
InChIKey: OKBDSMWCIPFYKN-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of BRC4-biotinylated peptide from human RAD51 by competitive ELISA
Measurement: EC50 = 101500 nM (pChEMBL 3.990000009536743)
Descriptors: MW 271.24, ALogP 1.3, HBA 6, HBD 1, PSA 106.19, QED 0.56
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4cccc(F)c4)c3c2)c1
InChIKey: TZQSGRSZCOFRED-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 412.47, ALogP 5.15, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)N[C@H]2CCCN(c3ccc(-c4ccccc4C(N)=O)cc3)C2=O)cc1
InChIKey: VUQNWASSPJOHRD-QHCPKHFHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.52, ALogP 4.08, HBA 3, HBD 3, PSA 104.53, QED 0.55
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCOC2)n1
InChIKey: PGPGQSFGWHSHFM-NRFANRHFSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 602.12, ALogP 6.84, HBA 8, HBD 2, PSA 115.33, QED 0.2
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCC(CN4CCN(C(=O)[C@H]5CC[C@H](c6cc7c(N[C@H](C)c8cc(N)cc(C(F)(F)F)c8)ncnc7n(C)c6=O)CC5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIKey: FUTHCLUTRFIAKK-SNTUXTEOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin) mediated KRAS activation by HTRF method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 969.12, ALogP 7.09, HBA 12, HBD 3, PSA 188.33, QED 0.14
Compound (SMILES): Cc1cc2c(cc1-n1cnc(C3CC3)c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2
InChIKey: BQOFKNPRGOIHMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) incubated for 0.5 to 5 hrs by TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 439.52, ALogP 4.45, HBA 7, HBD 0, PSA 81.73, QED 0.46
Compound (SMILES): O=c1c(Oc2ccc(I)cc2)coc2cc(O)ccc12
InChIKey: XXZKJJYWINSUMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 24 hrs in presence of LSP4-2022 by IP-one HTRF assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 380.14, ALogP 3.9, HBA 4, HBD 1, PSA 59.67, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N2CC[C@H](NC(=O)c3ccccc3OC(F)(F)F)c3c2cnn3CCCCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)cc1OC
InChIKey: IMPGCYGMGHANIC-YTTGMZPUSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of SPTLC2 (unknown origin)
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 849.67
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cnn2ccncc12
InChIKey: GROSWODTILCEFU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 433.47, ALogP 2.63, HBA 9, HBD 1, PSA 107.94, QED 0.52
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4ncsc4c3)c3c(N)ncnc32)CC1
InChIKey: QFNJHCNTDGAGMP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 421.53, ALogP 3.33, HBA 8, HBD 1, PSA 102.82, QED 0.54
Compound (SMILES): O=C(N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O)c1c[nH]nn1
InChIKey: YBHXBUUHHIMJLV-QFIPXVFZSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 630.64, ALogP 3.12, HBA 10, HBD 7, PSA 208.02, QED 0.08
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2CCCS2(=O)=O)nc(-c2cccc3[nH]ccc23)n1
InChIKey: QVHPJUVSFRPYAB-MJTSIZKDSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 412.52, ALogP 3.1, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): CCCc1cn(-c2cccc(OC)c2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)c1=O
InChIKey: ZCVAZYYNZTYSDP-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HL-60 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 472.34, ALogP 3.36, HBA 6, HBD 1, PSA 82.33, QED 0.57
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(C(C)(C)C)cc1)C(N)=O)C(C)(C)C
InChIKey: VGXNIHTVBFLNPH-MXEMCNAFSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 488.63, ALogP 1.01, HBA 5, HBD 4, PSA 141.83, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: HACHAZUTKARURX-MOGUQRPFSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 2038.42
Compound (SMILES): C=CC(=O)N1CCN(c2nc(O[C@@H]3CN(C)C[C@H]3OC)nc3c(Oc4c(Cl)c(Cl)cc5[nH]ncc45)nc(Cl)cc23)CC1
InChIKey: GSDUGEDKFQBKNF-RTBURBONSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant in human MIA PaCa-2 cells incubated for 6 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 633.92, ALogP 4.2, HBA 10, HBD 1, PSA 121.83, QED 0.23
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC3CC(N4CCC[C@H]4c4ccccc4C4CC4)CC3C2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: SXQQEPVIVMSWAJ-NTBHCVMNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 846.02, ALogP 8.15, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CCN1CCC(Oc2ccc(OCCc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1
InChIKey: GTMAWNXDQYLSAO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 503.67, ALogP 5.98, HBA 6, HBD 1, PSA 55.73, QED 0.31
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(-n3cccc3)cc2)CC1.[I-]
InChIKey: KIXVEUYUEUGECS-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 284.43, ALogP 3.15, HBA 2, HBD 0, PSA 8.17, QED 0.78
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)NC)OC2
InChIKey: JABRZZJIYCKXDK-MKVSTSQFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 215.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 431.53, ALogP 1.34, HBA 6, HBD 3, PSA 105.09, QED 0.46
Compound (SMILES): C[Si]1(C)CCC(N)CC1.Cl
InChIKey: CKXDEORVRZVCBR-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus matrix protein 2 expressed in Xenopus laevis oocytes by two-electrode patch clamp assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 143.31
Compound (SMILES): Cc1ccccc1/C=C1\CC(=O)N(CCCCCCC(=O)NO)C1=O
InChIKey: KUUMXMNKHHTLBZ-FOWTUZBSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 344.41, ALogP 2.59, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1cncs1
InChIKey: SCVIZISJDUERKY-FCEUIQTBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 478.57, ALogP 1.53, HBA 6, HBD 3, PSA 125.62, QED 0.45
Compound (SMILES): O=C(CCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NCCCC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: NOYLHKUHNXMUBK-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1035.11
Compound (SMILES): CCC1(Cn2nc(-c3ccc4c(c3)CCN4C(=O)Cc3cccc(OC(F)(F)F)c3)c3c(N)n[nH]c(=O)c32)COC1
InChIKey: ZAQAFPIHXDXBDK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 568.56, ALogP 3.83, HBA 8, HBD 2, PSA 128.36, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(F)c(-c2nc(C3=Cc4cc(F)ccc4OC3)no2)c1
InChIKey: WVIOJTZQQHDPIZ-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at human TLR2/TLR1 transfected in HEK293T cells incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 18.57 nM (pChEMBL 7.730000019073486)
Descriptors: MW 357.27, ALogP 3.86, HBA 6, HBD 0, PSA 91.29, QED 0.52
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCc1cncs1)OC2
InChIKey: DQVDXXLRESFSRM-ZYRCWTSVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.57, ALogP 2.86, HBA 7, HBD 2, PSA 88.88, QED 0.55
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)on1
InChIKey: DRNJDYAKZAFMFA-MZYLBHOOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 476.53, ALogP 1.37, HBA 6, HBD 3, PSA 138.76, QED 0.45
Compound (SMILES): Cn1cnc(Cn2c(=O)cc(Nc3cc4cn(C)nc4cc3F)n(Cc3cc(Cl)c(F)cc3F)c2=O)n1
InChIKey: RXCZUSLMHQMNDJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 530.9, ALogP 2.94, HBA 10, HBD 1, PSA 104.56, QED 0.34
Compound (SMILES): CC(=O)N1CCC(Oc2nccc(C(=O)NC[C@@H](O)[C@@H]3CC4CCCCC4CN3)c2Cl)CC1
InChIKey: BTEDSWUOMAOJMZ-ZHAWHOEGSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of full-length PRMT5 (unknown origin) expressed in insect cells coexpressing 6His-tagged MEP50 using histone H4 peptide as substrate incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 479.02, ALogP 2.38, HBA 6, HBD 3, PSA 103.79, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: RXNGLDYXFDNFEX-JWDRSOGYSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 2225.56
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-c5ccncc5)c4)CC3)cc2)cc1OC
InChIKey: AIUUGMIWTTTWDH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 678.79, ALogP 7.14, HBA 8, HBD 2, PSA 108.92, QED 0.16
Compound (SMILES): Nc1cccc(C#Cc2c[nH]c3ncc(-c4ccc5c(c4)OCC4COCCN54)cc23)c1
InChIKey: ZCUZWHQOXXWFJU-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 103.96 nM (pChEMBL 6.980000019073486)
Descriptors: MW 422.49, ALogP 3.81, HBA 5, HBD 2, PSA 76.4, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)c5c(c4=O)CCC=C5)cc3)c2cc1OC
InChIKey: VYVHVGCMESCYOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.58, ALogP 6, HBA 7, HBD 1, PSA 91.68, QED 0.33
Compound (SMILES): C=CC(=O)N1CC2(n3nc(-c4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c4c(C)ncnc43)CC1C2
InChIKey: UOLDQEKGGZFSIN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 505.58, ALogP 4.68, HBA 8, HBD 0, PSA 90.96, QED 0.32