lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1cc2cc(-c3cncn3C)nc(N)c2cn1
InChIKey: ZZRQLAUQECWGOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human MDA-MB-231 cells assessed as reduction in ENSA phosphorylation incubated for 1 hr by sandwich ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 268.32, ALogP 2.04, HBA 6, HBD 2, PSA 81.65, QED 0.76
Compound (SMILES): O=C(NCc1cnc(-c2cccs2)s1)c1cc(-c2ccco2)ccc1Cl
InChIKey: WYIITTFOQJXHRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of tetracycline-inducible wild type rat mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 400.91, ALogP 5.72, HBA 5, HBD 1, PSA 55.13, QED 0.47
Compound (SMILES): CCc1cnc(N2Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3C2)s1
InChIKey: LXZXVGSMWCZTFX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.47, ALogP 4.07, HBA 6, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMLGZURHPIAHIZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in calcein-AM fluorescence intensity using calcein-AM as tracer preincubated for 30 mins followed by calcein-AM addition and measured within 30 mins at 30s intervals by fluorescence based analysis
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 402.43, ALogP 4.63, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: HTMRDNRQJKZFCM-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.3, ALogP 4.95, HBA 5, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)OCC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)C2
InChIKey: NHVWMCWPUIILLR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.38, ALogP 2.8, HBA 4, HBD 1, PSA 79.98, QED 0.92
Compound (SMILES): FC(F)(F)c1ccc(-c2ccnc(Nc3ccc(-c4nnn[nH]4)cc3)n2)cc1
InChIKey: ZDMVVRWHNSMZKC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 383.34, ALogP 4.09, HBA 6, HBD 2, PSA 92.27, QED 0.55
Compound (SMILES): O=C1CCC(c2ccnc3[nH]ncc23)C(=O)N1
InChIKey: FJZNKPKHUFTXAX-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 230.23, ALogP 0.48, HBA 4, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N2CCN(C3CCN(c4ccc(Nc5ncc(Cl)c(Nc6ccccc6P(C)(C)=O)n5)c(OC)c4)CC3)CC2)cc1
InChIKey: DCTDXSOVOPNNQC-FOCLMDBBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R (unknown origin) by Eurofins kinase profiler method
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 758.26, ALogP 6.43, HBA 11, HBD 2, PSA 129.23, QED 0.09
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): CC1(C)CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)CCO1
InChIKey: BEHQGEXZHODXBH-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 496.64, ALogP 3.75, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[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](CCCNC(=N)N)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(C)=O)CSSC[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@](C)(CO)NC1=O
InChIKey: WGWMIRGUJLPJCZ-KXAJONPBSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of pERK in human ASPC1 cells measured after 18 hr
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 2729.26
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccn(-c3cccc(C4CC4)n3)n2)c1
InChIKey: HYCLHLJMRAFUOA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 454.54, ALogP 3.3, HBA 8, HBD 0, PSA 84.97, QED 0.44
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(F)cccc4C(F)F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: BYUAVKASDSNNLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 480.43, ALogP 4.64, HBA 6, HBD 0, PSA 76.8, QED 0.31
Compound (SMILES): Cc1cnc(-c2ccnc(C(C)(C)O)n2)c(F)c1-n1c(C)cc(O[C@@H](C)c2ncc(F)cc2F)c(C)c1=O
InChIKey: AESOSTSZSWVMQY-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADP by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 525.53, ALogP 4.79, HBA 8, HBD 1, PSA 103.02, QED 0.39
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: KQOOFQFOFRMAQE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 337.38, ALogP 2.63, HBA 3, HBD 5, PSA 115.53, QED 0.21
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HDYXNOIOUJSIFC-VABKMULXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human glycosylated N-terminal catalytic ACE domain using Cbz-Phe-His-Leu substrate by fluorogenic end point activity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 496.63, ALogP 2.43, HBA 5, HBD 6, PSA 137.31, QED 0.16
Compound (SMILES): CC(=O)c1ccccc1C(=O)N1CCN(Cc2nc(C)c(C)nc2C)CC1
InChIKey: AWZXUSWFUZCXCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by Fluorometric assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 366.47, ALogP 2.56, HBA 5, HBD 0, PSA 66.4, QED 0.78
Compound (SMILES): CC[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: NDGLJLODQFERPU-VDWQZNOBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as inhibition constant
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 585.17, ALogP 5, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccccc4F)c(F)cn3)n(-c3ccncc3)c2C1
InChIKey: LMRXDFVMFDWTAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.43, ALogP 4.3, HBA 5, HBD 0, PSA 63.91, QED 0.45
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5cccc6c5COC6)CC4)n3-2)OCCO1
InChIKey: WGQAYSBBKRTVCD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 479.97, ALogP 3.12, HBA 8, HBD 0, PSA 64.88, QED 0.56
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccccc3)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: UFZSFWJYTRBJKO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 538.09, ALogP 6.17, HBA 5, HBD 1, PSA 79.37, QED 0.32
Compound (SMILES): Cc1cc(N2CCOCC2)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: CZFSLQHVARJTKP-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells incubated for 24 hrs by FLIPR potassium assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.4, ALogP 3.24, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3CCCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: OKWZNSZWZHLWQQ-WMPKNSHKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 743.98, ALogP 8.57, HBA 9, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): CCc1cc(C(N)=O)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: GFCNXUTULWDBGG-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.45, ALogP 2.69, HBA 6, HBD 2, PSA 106.14, QED 0.65
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@H]1CCCC1(F)F
InChIKey: CMZDFSGQYGRAHS-CMPLNLGQSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 283.32, ALogP 2.97, HBA 2, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cccc(C#N)c3)O5)cc(C)cc2n1
InChIKey: YUYROUKMPYXWTE-QGZVFWFLSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 6.39 nM (pChEMBL 8.1899995803833)
Descriptors: MW 541.56, ALogP 5.79, HBA 9, HBD 1, PSA 119.25, QED 0.3
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCN(C(C)=O)CC4)cc3OC)n2)c2ccccc21
InChIKey: BBTQGHJVZFWCBV-HPRDVNIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.61, ALogP 4.18, HBA 8, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): COCCOCc1nn(C)c2c1CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: BVFARIVWZQKTNH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 764.34, ALogP 8.17, HBA 11, HBD 1, PSA 105.56, QED 0.17
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3cccc(F)c3)cs2)c1
InChIKey: KJEAUIRRVXWZJU-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 390.46, ALogP 4.18, HBA 4, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): Cc1sc(C(=O)Nc2cc(Cl)cc(NS(C)(=O)=O)c2)cc1-c1ccccn1
InChIKey: XYKRPCWPFYLELH-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.93, ALogP 4.4, HBA 5, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): COc1cc(Nc2ncc3c(-c4ccc(CN5CCN(C)CC5)cc4)cn([C@H]4CC[C@H](O)CC4)c3n2)cc(OC)c1
InChIKey: NZEGRAZHVFSJDS-DIVCQZSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 556.71, ALogP 5.08, HBA 9, HBD 2, PSA 87.91, QED 0.31
Compound (SMILES): CN(C)c1cccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)c1
InChIKey: JHADTRVCERKKKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Negative allosteric modulation of CD-1 mouse CB1 receptor extracted from cerebellum membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.85, ALogP 3.4, HBA 5, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: VOLGWDOXXJWJKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 3838 nM (pChEMBL 5.420000076293945)
Descriptors: MW 518.58, ALogP 6.27, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC(C)(O)c1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)o1
InChIKey: ROWBZVZYNJNHTM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to CM5 chip-immobilized NLRP3 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CN1C(=O)N(Cc2cnc(N)c(Cl)c2)C/C1=N\NC(C)=O
InChIKey: PLUXZIOWDXDSSF-KOZAYMPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human full length N-terminal CypD (42 to 207 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 530.05, ALogP 3.09, HBA 7, HBD 2, PSA 124.23, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)COCC5)CC2)cn1
InChIKey: ANTCKLWOWSNZAT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP1 by fluorescence anisotropy assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.51, ALogP 1.68, HBA 6, HBD 2, PSA 90.56, QED 0.65
Compound (SMILES): O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-c3n[nH]c4ncc(Cl)cc34)ccc12)C(=O)O
InChIKey: FKOOMEXETWUQME-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 491.89, ALogP 3.82, HBA 6, HBD 4, PSA 154.08, QED 0.24
Compound (SMILES): CCC1(F)CN(C(=O)Cn2cnc3sc(C)c(-c4cccc(Br)c4)c3c2=O)C1
InChIKey: ZWFRGRUURLSVCC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 464.36, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): COc1ccccc1-c1nccc(COc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2ccc(c(Cl)c2C)CN(CCN2CCN(C)CC2)CO3)n1
InChIKey: PHWHANXTDBBSNS-VQJSHJPSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 916.48, ALogP 8.64, HBA 13, HBD 1, PSA 135.5, QED 0.14
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: MAHGILUQSRQUDZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human estrogen receptor alpha incubated for 1 hr by Fluormone ES2 Green based TR-FRET assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 380.85, ALogP 5.86, HBA 4, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(CC3CCCCC3)C2=O)cc1
InChIKey: CNBCHLPMNCKSJK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 390.48, ALogP 4.47, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1
InChIKey: UWOBPMVMWQVJPX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 489.54, ALogP 5.39, HBA 6, HBD 2, PSA 111.61, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C#N)c3)CC2)ncc1CO
InChIKey: ZPIHMXCVKGVWIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 544.66, ALogP 5.86, HBA 8, HBD 2, PSA 118.09, QED 0.28
Compound (SMILES): CCCNC(=O)c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: MIXKURGYHPUCQG-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 extracted from PLB-985 cell membrane incubated for 1 hr in presence of NADPH by MCLA based UV-vis spectrophotometer analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.51, ALogP 3.7, HBA 9, HBD 1, PSA 111.62, QED 0.38
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccccc3C(F)(F)F)SC2=S)cc1
InChIKey: AYWMAOBDHZWFAG-GDNBJRDFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 395.43, ALogP 5.12, HBA 4, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc([C@H]3CC[C@H](CN4CCC(c5ccc6c(c5)-n5c(nc(=O)c7c(Cl)cccc75)C65CCCCC5)CC4)CC3)nn2)C(C)(C)C)cc1
InChIKey: BVUYRGJLEBFFDR-ORLXDOOTSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of human SMARCA4 by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1095.86
Compound (SMILES): CCOC(=O)C(c1ccccc1)N(C)C1CCN(CCc2ccccc2)CC1
InChIKey: YDLMIPNRXOENSI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-(2-tolyl)guanidine from S2R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.53, ALogP 3.93, HBA 4, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: KEORYVCXMCQIOM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 498.75, ALogP 5.29, HBA 5, HBD 1, PSA 81.06, QED 0.39
Compound (SMILES): CC(C)COc1cccc(-c2ccc3nc4c(c(N)c3c2)CCCC4)c1
InChIKey: BMMBDSQDOYDNCG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 346.47, ALogP 5.4, HBA 3, HBD 1, PSA 48.14, QED 0.69
Compound (SMILES): [2H]c1cc(-n2c(-c3cc(Oc4nc(F)ccc4F)ccc3F)nc3c2CN(C(=O)C=C)C3)ncn1
InChIKey: MMOYRTXNKSHSMZ-BNEYPBHNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.41, ALogP 3.96, HBA 7, HBD 0, PSA 86.03, QED 0.33
Compound (SMILES): Cc1cc(N2CCOCC2)ccn1
InChIKey: QDAQXSNJXIDHQJ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 using L-SIINFEKL as substrate by LC-MS/MS method
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 178.24, ALogP 1.23, HBA 3, HBD 0, PSA 25.36, QED 0.65
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IAGLNMAIIBVBIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 114.6 nM (pChEMBL 6.940000057220459)
Descriptors: MW 565.96, ALogP 5.51, HBA 6, HBD 3, PSA 128.34, QED 0.28
Compound (SMILES): COc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3nc(C)sc3c2)c1
InChIKey: UOYLNFVHPQWASH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434.53, ALogP 3.46, HBA 8, HBD 0, PSA 76.38, QED 0.48
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(C(N)=O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: XPURONDYCHNZEL-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.45, ALogP 1.84, HBA 8, HBD 1, PSA 114.02, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ncc(C(=O)NCCN3CCOCC3)s2)cc1
InChIKey: LEFUPBZGIACZFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA II assessed as inhibition constant
Measurement: Ki = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 439.52, ALogP 0.1, HBA 8, HBD 3, PSA 143.72, QED 0.56
Compound (SMILES): O=c1cccccc1OCc1ccccc1[N+](=O)[O-]
InChIKey: GUHSTALJCPCBCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3N)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: DQORYILPZSSYPA-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 665.68, ALogP 3.16, HBA 11, HBD 2, PSA 152.98, QED 0.3
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(Cc4ccccc4)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: MBIZZDYZILKRDE-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 629.89, ALogP 5.89, HBA 9, HBD 1, PSA 69.23, QED 0.25
Compound (SMILES): CCn1c(NC(C)C)nc(C)c(Cl)c1=O
InChIKey: BBFDEZMVVHHXFP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 229.71, ALogP 2.05, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): NC(=O)c1cccc(-c2cc(-c3ccc(NCC(=O)N4CCS(=O)(=O)CC4)nc3O[C@H]3CC[C@@H](O)CC3)on2)n1
InChIKey: LLLTWDOPGBUBPQ-CALCHBBNSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 autophosphorylation in HEK293 cells overexpressing TAK1 incubated for 20 hrs
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 570.63, ALogP 1.25, HBA 11, HBD 3, PSA 190.84, QED 0.35
Compound (SMILES): Cc1cncc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: KFSDEZRBLFRUBC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 538.65, ALogP 6.88, HBA 7, HBD 2, PSA 106.17, QED 0.24
Compound (SMILES): COCCNC(=O)c1[nH]c2ccc(C#CCN(C)C)cc2c1-c1ccnc(N)n1
InChIKey: NYPBCOGCCYVXRA-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 392.46, ALogP 1.5, HBA 6, HBD 3, PSA 109.16, QED 0.43
Compound (SMILES): COc1ccnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: CMDVDQKZWRQICJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 325.3, ALogP 2.2, HBA 5, HBD 3, PSA 109.68, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2cn(-c3ccc(-c4ccc(N5C[C@H](CO)OC5=O)cc4F)cc3)nn2)cc1
InChIKey: MYTMDRCBKUAVCZ-OAQYLSRUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 539.55, ALogP 2.62, HBA 9, HBD 2, PSA 149.87, QED 0.35
Compound (SMILES): CNc1ccc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)cc1
InChIKey: UQGMAMMHAPSREH-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 315.38, ALogP 3.92, HBA 4, HBD 3, PSA 79.62, QED 0.54
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cc(Cl)cs1
InChIKey: GDFHSPHEYAWOQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.92, ALogP 3.96, HBA 5, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): Clc1ccc(N2CCN(c3ncnc4sc5c(c34)CCNC5)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: PNGGLOCORJMRQJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to recombinant N-terminal his-6 tagged human CK2alpha extracted from Escherichia coli C41 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.92, ALogP 3.32, HBA 6, HBD 1, PSA 44.29, QED 0.73
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2cnc3ccccc3n2)c1
InChIKey: VNOFVTCTHILPML-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 399.46, ALogP 2.78, HBA 7, HBD 0, PSA 80.04, QED 0.53
Compound (SMILES): [2H]C([2H])([2H])C([2H])([S+]([O-])c1c(F)cccc1Nc1nc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)ncc1Cl)C([2H])([2H])[2H]
InChIKey: SAZIBXZQJWIOKY-JGLGIRSKSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 604.15, ALogP 5.4, HBA 9, HBD 3, PSA 117.71, QED 0.17
Compound (SMILES): CCC(c1cn(-c2cccc(C(=O)OC)c2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: YIUSHHRBVAUOPR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 2144 nM (pChEMBL 5.670000076293945)
Descriptors: MW 580.43, ALogP 4.78, HBA 11, HBD 0, PSA 118.95, QED 0.24
Compound (SMILES): Cc1cccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)c1
InChIKey: UXYCPSSIUWAEBF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 552.12, ALogP 6.48, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(Cn3cnc4c(cnn4C)c3=O)C(O)C2)cc1
InChIKey: VBWTXVZTUDMAIC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Binding affinity to N-terminal His-tagged USP7 catalytic domain (208 to 560 residues) extracted from Escherichia coli Rosetta2 cells assessed as inhibition constant
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 548.63, ALogP 2.21, HBA 9, HBD 2, PSA 139.42, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CO)Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)cc1
InChIKey: LWMQDQQVNSOABF-HNNXBMFYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 681.29, ALogP 4.28, HBA 6, HBD 3, PSA 105.09, QED 0.29
Compound (SMILES): Cc1nc(C(=O)N2CCOCC2)c(C(=O)Nc2ccc(Cl)cc2)[nH]1
InChIKey: XNFAEOQTWWARBK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Competitive inhibition of recombinant SARS-CoV-2 main protease using varying levels of Dabcyl-KTSAVLQSGFRKM{Glu(Edans)} as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 15030 nM (pChEMBL 4.820000171661377)
Descriptors: MW 348.79, ALogP 2.1, HBA 4, HBD 2, PSA 87.32, QED 0.89
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2cccc(O)c2)c1
InChIKey: BICHYYONOBUEBZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 15530 nM (pChEMBL 4.809999942779541)
Descriptors: MW 286.29, ALogP 2.13, HBA 4, HBD 5, PSA 119.97, QED 0.26
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c2c3c(c(C)cnc31)CCNC2=O
InChIKey: DYADFKZHGQGVKB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 (unknown origin)
Measurement: IC50 = 1206 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.4, ALogP 2.52, HBA 5, HBD 3, PSA 93.17, QED 0.64
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3ccccc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: PKOBENRAPMYTMF-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 618.02, ALogP 6.19, HBA 9, HBD 0, PSA 92.65, QED 0.2
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3cc(OC(F)(F)F)ccn23)n1
InChIKey: AZIKDQBYCZVPSU-AAEUAGOBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 381.33, ALogP 3.02, HBA 6, HBD 2, PSA 63.48, QED 0.68
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@@H]1CCC(=O)O1
InChIKey: AWKFMJSRWRFQIH-RUGWSOBISA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human GRK6 expressed in Sf9 cells using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 530.56, ALogP 4.4, HBA 5, HBD 4, PSA 129.39, QED 0.28
Compound (SMILES): Cn1cc2cc(-c3ccc4cc([C@]5(O)C[C@@H](C(F)(F)F)C5)sc4n3)cnc2n1
InChIKey: CDNMZNAPUCCEIR-QGGXVJLZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH in human A549 cells assessed as increase in IL-1beta-stimulated PGE2 levels measured after 24 hrs by competitive HTRF assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 404.42, ALogP 4.4, HBA 6, HBD 1, PSA 63.83, QED 0.54
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nccc(Nc2ccc(Nc3ccc(S(=O)(=O)F)cc3)cc2)n1
InChIKey: PMDWPJOPSUKYLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 591.67, ALogP 5.04, HBA 10, HBD 3, PSA 128.79, QED 0.23
Compound (SMILES): CC[C@H](C)C(=O)N1Cc2ccc(-c3ccccc3C(=O)O)cc2C1
InChIKey: IVVFKNDXASSVSG-ZDUSSCGKSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 323.39, ALogP 3.94, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): Cc1cc(Oc2c(I)cc(C[C@H](N)CO)cc2I)ccc1O
InChIKey: BOSCXZCAKVMRHV-NSHDSACASA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 525.12, ALogP 3.56, HBA 4, HBD 3, PSA 75.71, QED 0.52
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: WNYWQNRTLCDATJ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 487.54, ALogP 4.66, HBA 5, HBD 2, PSA 104.81, QED 0.4
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: SETXXAYIQFCFKP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 9.16 nM (pChEMBL 8.039999961853027)
Descriptors: MW 681.71, ALogP 1.52, HBA 13, HBD 4, PSA 200.98, QED 0.06
Compound (SMILES): COc1cn(Cc2cn(-c3ccccc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: PMYFVYXJJITSKL-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 494.34, ALogP 4.04, HBA 9, HBD 0, PSA 92.65, QED 0.35
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC4CC4)n3)cs2)c1
InChIKey: RQPCZFPKPWFTEG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.54, ALogP 3.67, HBA 7, HBD 2, PSA 98.14, QED 0.59
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: BMNQBLWVHZKQRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 604.69, ALogP 5.93, HBA 7, HBD 4, PSA 140.31, QED 0.16
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)c2c(N)noc2n1
InChIKey: UQUSTKMFMXXDPW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 427.39, ALogP 5.44, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: DJNAEVFHAJPQOU-IENBXFFTSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in 2%HSA treated human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins with 2% HSA pretreated compound by HTRF assay
Measurement: EC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 4389.25
Compound (SMILES): Fc1cccc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)c1
InChIKey: CDNXEZFWIJBSHZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 372.43, ALogP 5.79, HBA 5, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](N(C)C)c3ccccc32)cc1
InChIKey: WRNXUQJJCIZICJ-DEOSSOPVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of Vasopressin V1A receptor (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.55, ALogP 5.29, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(C3CC3)cs2)cc1
InChIKey: KRMRQEULCYDCTO-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 316.39, ALogP 1.97, HBA 5, HBD 3, PSA 97.11, QED 0.73
Compound (SMILES): CCc1cc(C2=CCN(S(=O)(=O)N3CCCCC3)CC2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: GCPMPDFTOZPNDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 494.67, ALogP 4.12, HBA 6, HBD 0, PSA 74.57, QED 0.52
Compound (SMILES): c1ccc(CCN(CCc2cccc3[nH]cnc23)CC2CCC2)cc1
InChIKey: HOWFOLRDDUBGQC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 333.48, ALogP 4.45, HBA 2, HBD 1, PSA 31.92, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(NCCCCCCCCNc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: PPSVTOJQRIASNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 471.61, ALogP 8.42, HBA 3, HBD 2, PSA 36.95, QED 0.28
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)/C=C/C(=O)N3CC(F)(F)C3)c2)n1
InChIKey: AOLARWPMASTPCY-VDZCTEQFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease using Ub-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 658.71, ALogP 3.58, HBA 8, HBD 3, PSA 143.25, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1cn([C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)nn1)c1cc(F)c(F)c(F)c1
InChIKey: GPEPFTQECUTLPJ-MMXJFWRNSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 677.51, ALogP 4.24, HBA 10, HBD 4, PSA 146.8, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: SHBCGYZEOXAPOK-UZTRUASJSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in 2%HSA treated human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins with 2% HSA pretreated compound by HTRF assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 4097.86