lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: YFICQONJUZATKZ-OVQKSSPKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ receptor expressed in rat Chem-5 cells assessed as increase in Ca2+ mobilization by FLIPR Calcium 6-QF fluorescent dye based assay
Measurement: EC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1622.74
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(C#Cc3ccc(CO)cc3)ccc2OC1C(F)(F)F
InChIKey: DMAGHFXHRJCHRS-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERK9
Assay: Antagonist activity at mouse P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 375.3, ALogP 3.52, HBA 4, HBD 1, PSA 72.6, QED 0.5
Compound (SMILES): COc1ccc(C(c2c(-c3ccccc3)n(O)c3ccccc23)N2CCN(C)CC2)cc1
InChIKey: BBAJRFXAJHAPJE-UHFFFAOYSA-N
Target: Bcl-2-like protein 11/Bcl-2-related protein A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1/Bim (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.55, ALogP 4.89, HBA 5, HBD 1, PSA 40.87, QED 0.46
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ccccc21)N1CCN(c2ncc(Cl)cc2-c2cnc(N3CCC(O)CC3)nc2)CC1
InChIKey: RZSJEXJNWYEMBF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) by flow cytometry method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 549.04, ALogP 2.14, HBA 9, HBD 2, PSA 123.48, QED 0.39
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)CCc3cccc(C(F)(F)F)c3)CC2CN(C)C)c1
InChIKey: GALQJRZZGDWBSC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 464.53, ALogP 3.94, HBA 4, HBD 1, PSA 53.01, QED 0.67
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@H](Cc2ccccc2)NC(=O)c2ccncc2)CC1
InChIKey: JEJVZDGRLIYMOS-RRPNLBNLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 28840 nM (pChEMBL 4.539999961853027)
Descriptors: MW 499.62, ALogP 2.49, HBA 7, HBD 2, PSA 101.72, QED 0.42
Compound (SMILES): Cc1cc(Oc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccc(C(=O)O)c(O)c3)cc2)cc(C)c1Cl
InChIKey: MHWCKPSUVMUWFL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 538.02, ALogP 6.55, HBA 5, HBD 2, PSA 104.14, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)Nc2cc(F)cc(F)c2)cc1)NO
InChIKey: DAXZERYOFDXUJS-ZZXKWVIFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 354.33, ALogP 2.28, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): CN(C)CCCNC(=O)Cc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1
InChIKey: RDAXOPGNTONHMU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.6, ALogP 3.67, HBA 7, HBD 3, PSA 108.06, QED 0.37
Compound (SMILES): CCc1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
InChIKey: KXTOETCVXGIEBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 499.55, ALogP 4.62, HBA 5, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): CC1(C)c2ccccc2N(Cc2ccc(C(=O)NO)cc2)C1c1cccnc1
InChIKey: HGCZGYHCBRKJNB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 373.46, ALogP 4.24, HBA 4, HBD 2, PSA 65.46, QED 0.53
Compound (SMILES): CC(O)c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: JRQHXUDMDHJKJZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 326.36, ALogP 2.13, HBA 5, HBD 3, PSA 104.21, QED 0.78
Compound (SMILES): Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccccc3)CC2)n1
InChIKey: PDMXTXOJHWGUDX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) by flow cytometry method
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.49, ALogP 3.52, HBA 4, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): c1ccc(CN2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1
InChIKey: GGBVFDRZRIBNNL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor expressed in rat liver membranes assessed as inhibition constant incubated for 120 mins in presence of (+)-SKF10047 by radioligand binding assay
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 362.61, ALogP 4.31, HBA 4, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O)[C@@H](C)O
InChIKey: SOTXVDFJHYKWOG-NJUAEABQSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human MDM4 assessed as dissociation constant
Measurement: Kd = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 2085.39
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2c(NCCCc3ccccc3)ncnc12
InChIKey: SXEQBLZMVHHAJH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.46, ALogP 4.4, HBA 5, HBD 1, PSA 66.53, QED 0.49
Compound (SMILES): CC(C)CN(c1cc2ccccc2s1)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: FWEFZIVUVFPKQQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 501.67, ALogP 5.36, HBA 6, HBD 1, PSA 76.07, QED 0.49
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CNCC(N)=O)cc1OC
InChIKey: NBBOPAJLXDVWRG-KRWDZBQOSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 1.5, HBA 8, HBD 5, PSA 148.41, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccnc(Cl)c4)n3)cc2C(F)(F)F)CC1
InChIKey: UWDRPHXOMMPVSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.88, ALogP 4.71, HBA 6, HBD 1, PSA 57.18, QED 0.58
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(O)c4)cc23)CC1
InChIKey: ZTBPVQXPLLMZGW-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 431.49, ALogP 5.48, HBA 4, HBD 2, PSA 62.38, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-c4ccncc4)ccc3n2)cn1
InChIKey: VVKCXCCJTOATLV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 371.44, ALogP 4.34, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): CC[C@](C)(O)C#Cc1cc2c(ccn2-c2ccnc(N)n2)cn1
InChIKey: ISYRCGISNANONJ-KRWDZBQOSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 307.36, ALogP 1.91, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cc1ccsc1C(=O)Nc1cc(CN2CCN(C(=O)CO)CC2)ccc1/C=C/c1n[nH]c2ccccc12
InChIKey: SIJKXSMUXNJNQM-HRNDJLQDSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B kinase expressed in MDA-MB-468 cells
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 515.64, ALogP 3.99, HBA 6, HBD 3, PSA 101.56, QED 0.35
Compound (SMILES): Cn1cnc2c(cnn2CC(=O)Nc2ccncc2Cl)c1=O
InChIKey: SSYJDXWTHRPQHT-UHFFFAOYSA-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 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 318.72, ALogP 0.82, HBA 7, HBD 1, PSA 94.7, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccccc4)n3)cc2C(F)(F)F)CC1
InChIKey: CWFRZEJQFAQELA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 413.45, ALogP 4.66, HBA 5, HBD 1, PSA 44.29, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2nnn(Cc3ccc(CN4CCOCC4)cc3)c2N)cc(OC)c1
InChIKey: WXQPHXOIKZHRPJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: EC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.52, ALogP 2.01, HBA 9, HBD 2, PSA 116.76, QED 0.53
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCC3(C(F)(F)F)CC3)nc2C2(CCCCC2)C1(C)C
InChIKey: JDELMZBOFIXWGA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.47, ALogP 4.71, HBA 5, HBD 1, PSA 84.42, QED 0.74
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCN1CCN(Cc2ccccc2)CC1
InChIKey: BNGICRROXYSOFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK cell membrane incubated for 120 mins by microplate beta scintillation counting analysis
Measurement: Ki = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.57, ALogP 3.06, HBA 5, HBD 0, PSA 39.15, QED 0.76
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: QSUSOTUHCHGTAN-KAYWLYCHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 613.58, ALogP 3.41, HBA 7, HBD 2, PSA 105.9, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: ADTNZHNGYYAVIN-OGFQRHRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as ERK phosphorylation incubated for 2 hrs by Alphascreen surefire method
Measurement: EC50 = 7486 nM (pChEMBL 5.130000114440918)
Descriptors: MW 886.08, ALogP -5.11, HBA 13, HBD 15, PSA 413.68, QED 0.02
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(N4CCC4)ccc3c2)CC1
InChIKey: NIKNQXXNJQJXHC-QAQDUYKDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 368.48, ALogP 2.9, HBA 5, HBD 2, PSA 78.35, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIKey: KEMMYXYZFDGSMT-NGEBXWNVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity to Cathepsin L (unknown origin) assessed as inhibition constant
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 593.68, ALogP 3.2, HBA 8, HBD 1, PSA 131.09, QED 0.24
Compound (SMILES): CC1(C)CCc2c(sc3nc(CCN4CCOCC4)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1
InChIKey: GLNRBQIRIDUWHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 509.68, ALogP 3.64, HBA 8, HBD 0, PSA 74.94, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(C5C=CCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: LZTPSBCGWGMOMP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 526.65, ALogP 3.59, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCN(C)CC2)cc1OC
InChIKey: XIYZLMSOQHQKEN-FQEVSTJZSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as induction of SEAP production using nitrophenyl phosphate as substrate incubated for 20 hrs by microplate reader analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.61, ALogP 2.29, HBA 8, HBD 3, PSA 99.77, QED 0.52
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cncc(NC[C@@H](CO)Cc4ccccc4)c3)cc12)c1ccccc1
InChIKey: MLRFEYKWKAWGAL-NRFANRHFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 477.57, ALogP 5.14, HBA 5, HBD 4, PSA 102.93, QED 0.24
Compound (SMILES): CC1OC(=O)C2=C1N1CCc3ccccc3C1CC21SCCS1
InChIKey: ZOMQCBNEIHWLRV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Assay on TRPM8 Modulators: A test comparable with that previously described in the literature by Behrendt H. J. et al., Br. J. Pharmacol. 141, 2004, 737-745, is carried out. The agonisation or antagonisation of the receptor can be quantified by means of a Ca2+-sensitive dye (e.g. FURA, Fluo-4, etc.). Agonists on their own bring about an increase in the Ca2+-signal; antagonists in the presence of, for example, menthol bring about a reduction in the Ca2+-signal (in each case detected by means of the Fluo-4 dye, which due to the Ca2+ has other fluorescent properties).To begin with, in a manner known per se, in cell culture flasks a fresh culture of transformed HEK cells is prepared. The HEK293-TRPM8 test cells are removed using trypsin from the cell culture flasks and 40 000 cells/well are sown with 100 μl medium in 96-well plates (Greiner #655948 Poly-D-lysine coated). In order to induce the TRPM8 receptor the growth medium tetracycline is mixed in (DMEM/HG, 10% FCS tetracycline-free, 4 mM L-glutamine, 15 μg/ml blasticidin, 100 μg/ml hygromycin B, 1 μg/ml tetracycline). The next day the cells are charged with Fluo-4Am dye and the test is performed. The procedure is as follows:    Addition of 100 μl/well of dye solution Ca-4 Kit (RB 141, Molecular Devices) per 100 μl of medium (DMEM/HG, 10% FCS tetracycline-free, 4 mM L-glutamine, 15 μg/ml blasticidin, 100 μg/ml hygromycin B, 1 μg/ml tetracycline).    Incubation in the incubator for 30 minutes/37° C./5% CO2, 30 minutes/RT.    Preparation of the test substances (different concentrations in 200 μl HBSS buffer), and of positive controls (different concentrations of menthol or icilin or ionomycin in 200 μl HBSS buffer) and negative controls (just 200 μl of HBSS buffer).    Addition of the test substances in quantities of 50 μl/well and measurement of the change in fluorescence (e.g. in the FLIPR assay device, Molecular Devices or NovoStar, BMG) at 485 nm excitation, 520 nm emission, and evaluation of the effective strength of the various substances/concentrations and determination of the EC50 values.The test substances are used in triplicate in concentrations of between 0.1 and 200 μm in the assay. Normally the compounds are kept ready in DMSO solutions and diluted for the assay to a maximum DMSO concentration of 2%.
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.49, ALogP 3.37, HBA 5, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(Cl)c(Br)c(Cl)c4)nn32)CC1
InChIKey: SXKQCOANBPFCHG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 527.25, ALogP 4.5, HBA 5, HBD 2, PSA 93.25, QED 0.45
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FMHFUABJEGMXDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK cell membrane incubated for 120 mins by microplate beta scintillation counting analysis
Measurement: Ki = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 484.67, ALogP 4.76, HBA 5, HBD 0, PSA 39.15, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: WDYRDSXZTXQWHT-WKIKYWDLSA-N
Target: Serine protease HTRA2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O43464
Assay: Inhibition of recombinant human HTRA2 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1165.29
Compound (SMILES): C#CCOc1noc2c1CNCCC2C
InChIKey: YUAXCMATZNBPLK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat M2 muscarinic receptor
Measurement: EC50 > 51000 nM (pChEMBL 4.291999816894531)
Descriptors: MW 206.25, ALogP 1.28, HBA 4, HBD 1, PSA 47.29, QED 0.74
Compound (SMILES): CCCCOc1cc2c(c3c(=O)oc4ccccc4c13)C(=O)C=CC2=O
InChIKey: RLGWROLOWFOSKM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.35, ALogP 4.06, HBA 5, HBD 0, PSA 73.58, QED 0.4
Compound (SMILES): O=C1NC2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@H]2[C@H]1CCCl
InChIKey: OLSLVDNVMYYZGX-CAMXFFFOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of beta2 proteasome (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 299.75, ALogP 0.74, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4cc(O)ccc43)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: MWUSIENPSIPZAF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.21, ALogP 2.75, HBA 7, HBD 2, PSA 116.7, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cccs2)cc1
InChIKey: DNMZXZXNIJFAKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 342.07 nM (pChEMBL 6.46999979019165)
Descriptors: MW 383.5, ALogP 3.75, HBA 5, HBD 1, PSA 75.76, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccc3c(C)n[nH]c3c2)c2c1[C@@H](N(C)C(=O)c1ncccc1C(F)F)CCC2
InChIKey: ZGVMLURVURNUQI-QHCPKHFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to his-tagged c-MET D1228V mutant (1050 to 1346 residues) (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 460.53, ALogP 6.33, HBA 3, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)cc1CN(C)[C@@H]1CCSC1
InChIKey: CDDSADAPSRSSJF-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3R (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.47, ALogP 2.99, HBA 6, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): Cc1noc(-c2ccccc2)c1C#CCCCCCNC(=O)C(C)S
InChIKey: HAKJNBQITNLGKA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length recombinant HDAC2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 356.49, ALogP 4, HBA 4, HBD 2, PSA 55.13, QED 0.45
Compound (SMILES): CCCN(CCc1ccc(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)cc1)[C@@H]1CCc2cc(O)c(O)cc2C1
InChIKey: FWACCHRUKMDWQL-ZWXJPIIXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-spiroperidol from rat D3 receptor expressed in HEK293 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 556.79, ALogP 6.43, HBA 5, HBD 3, PSA 67.17, QED 0.22
Compound (SMILES): Cc1ccc(Cn2c(=O)c3cncn3c3ccccc32)cn1
InChIKey: KWMIARBOGLCEEA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cncnc5)ccc4n3)cn2)CC1
InChIKey: QQIQOMIKWUAMAA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 457.54, ALogP 3.62, HBA 10, HBD 1, PSA 106.77, QED 0.46
Compound (SMILES): CCc1nc2c(N)nc3ccccc3c2s1
InChIKey: ZDENTSZZTCBRAM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 229.31, ALogP 2.99, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c(C)c1
InChIKey: UMGBBKHUGWPTDA-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of human ALKBH3 expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 348.38, ALogP 1.82, HBA 5, HBD 2, PSA 113.43, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)N2[C@H](C(=O)NO)C[C@@H]3CCN(C(=O)CCc4ccccc4)C[C@@H]32)cc1
InChIKey: ODKPYAOVENFRFV-NYVOZVTQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 487.58, ALogP 1.81, HBA 6, HBD 2, PSA 116.25, QED 0.45
Compound (SMILES): CC(C)Oc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: BXQCCJUQGHRPJT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST tagged GSK-3beta (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 340.38, ALogP 2.86, HBA 5, HBD 2, PSA 93.21, QED 0.84
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)CCCO)cc1
InChIKey: QFMYUTWVLMHLAH-XDJHFCHBSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 387.55, ALogP 3.24, HBA 4, HBD 1, PSA 47.02, QED 0.6
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccc([N+](=O)[O-])c3)CC2CN(C)C)c1
InChIKey: USGDSNXARSJEOU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 427.5, ALogP 2.44, HBA 6, HBD 1, PSA 96.15, QED 0.54
Compound (SMILES): Fc1ccccc1-c1csc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)n1
InChIKey: XODLULCLYUBWDK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 369.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 422.34, ALogP 7.12, HBA 5, HBD 1, PSA 37.81, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccc4c(c3)B(O)OC4)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: FHSQKPCVTHNWQA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) C1156Y mutant expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 507.83
Compound (SMILES): CCCN(C(CSC)C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: SEQVAMXVLPWEFB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 362.47, ALogP 1.33, HBA 6, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(-c2sc(C3CCN(C4CC4)CC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1
InChIKey: WXOCHOSJBRDQIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) incubated for 120 mins in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 627.71, ALogP 6.39, HBA 7, HBD 2, PSA 104.29, QED 0.23
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: OHCCHLPBPPBDAO-ZXVJYWQYSA-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 assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 550.72, ALogP 4.71, HBA 6, HBD 2, PSA 66.07, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1CCNc1nc(N)nc(COc2cc(C)cc(N3CCCC3=O)c2)n1
InChIKey: SMNZEBRWIKHRSP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 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 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 482.97, ALogP 3.78, HBA 8, HBD 2, PSA 115.49, QED 0.47
Compound (SMILES): Cc1nc(N2CCCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: OQXILFAPNLXMTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 396.52, ALogP 3.82, HBA 6, HBD 0, PSA 62.47, QED 0.66
Compound (SMILES): Cn1cc(Cn2c(=O)c3cncn3c3ccccc32)cn1
InChIKey: XBJMMUWKPCJOBK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 279.3, ALogP 1.43, HBA 6, HBD 0, PSA 57.12, QED 0.56
Compound (SMILES): COc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC)c3c2C=C[C@](C)(CCC2=C(C)CCCC2(C)C)O3)c2c1O[C@](C)(CCC1=C(C)CCCC1(C)C)C=C2
InChIKey: ZABFGDYTNLMKSZ-WPVYDPPMSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of his-tagged SARS-COV2 S-RBD binding to C-terminal Fc-tagged human ACE2 expressed in HEK293 cells incubated for 2 hrs by Alphascreen assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 767.02, ALogP 12.16, HBA 8, HBD 0, PSA 89.52, QED 0.13
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3ccc(C(F)(F)F)cc3)S(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc21
InChIKey: WLKHJWUCIKWHIF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 658.6, ALogP 6.49, HBA 6, HBD 0, PSA 104.97, QED 0.22
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(N4CC(F)C4)ccc3c2)CC1
InChIKey: LDADYUHMTCETQE-JCNLHEQBSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.47, ALogP 2.85, HBA 5, HBD 2, PSA 78.35, QED 0.84
Compound (SMILES): CCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)Cn2nnnc2N1C
InChIKey: RMCQPZBCYZWBTA-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 LRRK2 G2019S mutant 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 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 324.35, ALogP 1.3, HBA 7, HBD 2, PSA 104.62, QED 0.75
Compound (SMILES): NCc1cn([C@@H]2[C@@H](O[C@H]3C[C@H](C(=O)NCc4ccc(CO)cc4)[C@@H](C(=O)NCc4ccc(CO)cc4)C[C@@H]3OCCCl)O[C@H](CO)[C@@H](O)[C@@H]2O)nn1
InChIKey: BYGZQFCUFRSCML-RWSQSUCKSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN (unknown origin) by SPR direct assay
Measurement: Kd = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 747.25, ALogP -0.63, HBA 14, HBD 8, PSA 243.77, QED 0.09
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(Cl)c(Cl)c1
InChIKey: UVBGHYDBVXZIJJ-ZCFIWIBFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 257.12, ALogP 2.85, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=C(Nc1nnn[nH]1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: OGLPTKDFYXRGBE-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 316.32, ALogP 2.67, HBA 5, HBD 2, PSA 96.45, QED 0.61
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCC(C)c3cccc(Cl)c3)n2)cc(N2CCCC2=O)c1
InChIKey: GYGMJQHVRJYATM-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.97, ALogP 4.34, HBA 7, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): CCC/C=C1/C(=O)O[C@@H](C)[C@@H]1O
InChIKey: WQLMRKLWOQAVAU-MMIQFEHNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR-gamma incubated for 1 day by radioligand binding assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 170.21, ALogP 1.02, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): Cc1nc2c(c(-c3cc(C(N)=O)c(O)c4c3OCO4)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C
InChIKey: CLOAUGDVBXEEFK-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 641.06, ALogP 2.21, HBA 12, HBD 3, PSA 170.07, QED 0.27
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(F)c3)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: QYMHHIWJCCQYPU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 5.09, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1F
InChIKey: HNRVXDRTTLRYTG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to biotinylated HDAC6 zinc finger ubiquitin binding domain (1109 to 1215 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 413.47, ALogP 0.89, HBA 5, HBD 2, PSA 107.02, QED 0.72
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(-c4cn(CCCCCn5cc(CCCCCN6CCC(OC(=O)Nc7ccc(F)cc7-c7ccc(F)c(Cl)c7)CC6)nn5)nn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: OYXCACHCXKHEOC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1025.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3cccc5ccccc35)C4=O)nn2)cc1
InChIKey: MWWVNAOGVSRMHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 30.79 nM (pChEMBL 7.510000228881836)
Descriptors: MW 553.56, ALogP 3.23, HBA 9, HBD 1, PSA 154.55, QED 0.25
Compound (SMILES): COc1ccc(/C(=N\O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: MMEGVAXNSOBAQE-CZIZESTLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 390.46, ALogP 1.3, HBA 6, HBD 2, PSA 108.46, QED 0.35
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2ccccc2)OC[C@H]1O.[Cl-]
InChIKey: KEYDOOGUOQSZAS-UORAQLIKSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat small intestinal brush border membrane vesicles using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 373.45, ALogP -1.46, HBA 7, HBD 5, PSA 119.61, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)c1cc[n+](-c3ccccc3)cc1n2C
InChIKey: ZWUSTXCHVYMQTF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 273.36, ALogP 3.92, HBA 1, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(NC(=O)C2CCOCC2)c1
InChIKey: IGJFKRWDBQKNRJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 402.45, ALogP 3.76, HBA 5, HBD 2, PSA 93.21, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)[N-]S(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)ccc1[O-].[Na+].[Na+]
InChIKey: NMSJRWUGJMSTET-UHFFFAOYSA-L
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 557.55, ALogP 5.1, HBA 7, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): CC#CCOc1ccc2cc(C(O)(c3ccc(Br)cc3)c3cccnc3)oc2c1
InChIKey: GZWXDDIEDPOAKI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using ethoxyresorufin as substrate
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 448.32, ALogP 5.28, HBA 4, HBD 1, PSA 55.49, QED 0.42
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: DABVJURXDMIZKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 8.33 nM (pChEMBL 8.079999923706055)
Descriptors: MW 365.46, ALogP 1.21, HBA 7, HBD 1, PSA 97.19, QED 0.87
Compound (SMILES): COc1cc(Nc2nc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)ncc2Cl)cc(B(O)O)c1
InChIKey: RHRGACFCHDEOQP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) C1156Y mutant expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 526.83
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)c2cnc3nc(C4CC4)ccc3c2)C1
InChIKey: JVSBSVAMPFUOHV-XFHMXUHZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 297.36, ALogP 2.15, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]34[C@H](CC[C@@]3(C)[C@@]4(O)CC[C@H]4C[C@@]5(O)c6c(CC7OC7(C)C)cccc6N[C@@]5(O)[C@@]43C)O[C@@H]2C(C)(C)O1
InChIKey: PYSWWYGVLWQSNR-QWIUXTLFSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 637.81, ALogP 4.45, HBA 9, HBD 4, PSA 125.47, QED 0.28
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIKey: LCXZICIILKXCSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 876.2 nM (pChEMBL 6.059999942779541)
Descriptors: MW 485.56, ALogP 4.9, HBA 6, HBD 2, PSA 79.38, QED 0.33
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HJEKFRDOAYXXRU-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.45, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCCN(C)Cc1cccc(O)c1
InChIKey: QAMABQFUDMLHGO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 450.62, ALogP 6.42, HBA 5, HBD 1, PSA 54.7, QED 0.21
Compound (SMILES): CCCCCc1nc2c(N)nc3ccccc3c2s1
InChIKey: PBONJZGAWAMDRZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 271.39, ALogP 4.16, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): O=C(O)c1c(CO)n(C(=O)c2ccccc2)c2ccccc12
InChIKey: DLSFPSBBLHNWHS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) assessed as inhibition constant by competition radioligand binding assay
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 295.29, ALogP 2.52, HBA 4, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): CCc1cccc(NC(=O)c2cccc3cc(Oc4cc(N)ncn4)ccc23)c1
InChIKey: WSHDRXJANPJDRQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant GST-fused VEGFR2 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 384.44, ALogP 4.82, HBA 5, HBD 2, PSA 90.13, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@H](CCNC(=N)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: CDHNSYFOBQQCHE-GBXCTRARSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 681.79, ALogP -5.06, HBA 15, HBD 13, PSA 356.43, QED 0.04
Compound (SMILES): CC1C(=O)N(C)CCN1c1ncc2[nH]nc(-c3cnn(C)c3)c2n1
InChIKey: OJGOVIODTPNPDG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 326.36, ALogP 0.42, HBA 7, HBD 1, PSA 95.83, QED 0.73