lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CC[C@@H](O)C2)n1
InChIKey: UOPDRTDZPPOXDV-GOSISDBHSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.51, ALogP 1.87, HBA 6, HBD 2, PSA 81.59, QED 0.71
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](O)[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O
InChIKey: OLEJXXJMESMRQJ-JWNYCSRWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 485.5, ALogP 2.59, HBA 8, HBD 4, PSA 118.11, QED 0.29
Compound (SMILES): Cn1c(Cc2ccc3c(c2)OCC3)nc2cc(O[C@H]3CC[C@@](F)(c4nnn[nH]4)CC3)ccc21
InChIKey: UOTZICVDEFGCNR-WVQHILGCSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 448.5, ALogP 3.8, HBA 7, HBD 1, PSA 90.74, QED 0.5
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3ccnc4[nH]ccc34)nc(N3CCOCC3)n2)cc1
InChIKey: OQHLRBUFWDMIIG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.48, ALogP 2.75, HBA 8, HBD 1, PSA 109.36, QED 0.5
Compound (SMILES): CSc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12
InChIKey: CVZBWMNEGHUSHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.42, ALogP 3.01, HBA 6, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]cnc2c1
InChIKey: XAGZDGDLYLQXQM-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 647.63, ALogP 5.06, HBA 6, HBD 1, PSA 116.33, QED 0.17
Compound (SMILES): C[C@@H](NC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccc1
InChIKey: KDFYCZMOEIVZLG-LUPFDQBXSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 536.62, ALogP 5.25, HBA 5, HBD 2, PSA 87.47, QED 0.43
Compound (SMILES): O=S1(=O)CCc2c(C3CC3)nn(-c3ccccc3Cl)c2O1
InChIKey: JZQFFOXOJONFBB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 324.79, ALogP 2.67, HBA 5, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): CN(C)c1cccc(S(=O)(=O)Nc2ccc(-c3ccccc3N3CCCC3)nn2)c1
InChIKey: KLWFDQDWQFYUNV-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO by measuring the 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 423.54, ALogP 3.61, HBA 6, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): O=C(O)CC1(C(=O)NCCc2cc3ccccc3s2)Cc2ccccc2C1
InChIKey: JJDROMXDOUZADY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 379.48, ALogP 3.82, HBA 3, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3C1CCCCC1
InChIKey: RMQCBJXVMBNWMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 288.82, ALogP 4.59, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3nnn4ccccc34)c(Cl)cn2)C1
InChIKey: KEMVWIFBROQSEE-UONOGXRCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 412.88, ALogP 3.08, HBA 6, HBD 2, PSA 101.28, QED 0.69
Compound (SMILES): CCCC[C@H](CCO)Nc1nc(N)nc2cccnc12
InChIKey: CECJDJGGKCWAGM-SNVBAGLBSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 275.36, ALogP 1.96, HBA 6, HBD 3, PSA 96.95, QED 0.71
Compound (SMILES): Fc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cnccn6)nc45)nc23)c1
InChIKey: WGEKCQQKFHFRPT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.4, ALogP 4.16, HBA 6, HBD 2, PSA 108.92, QED 0.46
Compound (SMILES): CC1(c2ccccc2)OC(=O)C(=Cc2ccc(O)cc2)C(=O)O1
InChIKey: IBDRPPYAWZEODK-PTNGSMBKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.31, ALogP 2.75, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): Nc1ccccc1C(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: FKIYKZDLZFBXIR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 342.83, ALogP 3.66, HBA 3, HBD 1, PSA 63.4, QED 0.68
Compound (SMILES): COc1cccc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(N)(=O)=O)cc2)c1OC
InChIKey: GGRWEHVYGXFMCS-QHCPKHFHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 534.66, ALogP 5.14, HBA 8, HBD 1, PSA 107.11, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(/C=C/C4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: TYHYFDVJERPCIX-VQHVLOKHSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 624.74, ALogP 6.37, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): COc1ccc(Oc2cccc(CN3C[C@@H]4CN(C(=O)Nc5noc6ccccc56)C[C@@H]4C3)c2)cc1
InChIKey: HPAOHVCARYJGKU-OYRHEFFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 2333 nM (pChEMBL 5.630000114440918)
Descriptors: MW 484.56, ALogP 5.22, HBA 6, HBD 1, PSA 80.07, QED 0.4
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)cc2c1C(=O)N(C(C)C1CC1)C2
InChIKey: BCFASZAYYPQAQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.51, ALogP 5.35, HBA 3, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): O=C(Cc1ccc(O)cc1)N1CC(CNc2ccccc2)C2(C1)CN(c1ccccc1)C2
InChIKey: MBEJNVLJLLEPHL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 4 hrs by fluorescene microplate reader assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.55, ALogP 4.01, HBA 4, HBD 2, PSA 55.81, QED 0.62
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
InChIKey: ZBJJAHCEXFSNLR-OLRMBKCESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by fluorescence based assay
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 545.7, ALogP 2.4, HBA 7, HBD 3, PSA 131.19, QED 0.35
Compound (SMILES): C#CCNC(=O)c1cc(NC(=O)C=C)cc(-c2n[nH]c3ccccc23)c1
InChIKey: QLVGPPRZJNJOLD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) (unknown origin) expressed in Escherichia coli BL21-DE3 preincubated for 2 hrs in presence of ATP measured after 17 hrs
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 344.37, ALogP 2.72, HBA 3, HBD 3, PSA 86.88, QED 0.49
Compound (SMILES): COc1c(C)n(-c2ccc(C(=O)N3CCN(C(C)C)CC3)cc2)ccc1=O
InChIKey: PDUYBHYJZHGNET-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 350.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.47, ALogP 2.32, HBA 5, HBD 0, PSA 54.78, QED 0.83
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(C)cc3)nc2c1
InChIKey: CLGGCDSSOFVOQZ-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 340.38, ALogP 1.69, HBA 6, HBD 1, PSA 77.63, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N[C@H](COC(N)=O)Cc2c[nH]c3ccccc23)C(C)C)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIKey: HSONKBDDRYITGA-BKTFHFEMSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of Eu-labeled H3B1-22R from RXFP3 (unknown origin) stably expressed in CHO-K1 cells by competition binding assay
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 4682.48
Compound (SMILES): Cc1cccc(CN2C3CCC2CC(NC(=O)c2ccc4ccccc4c2)C3)c1
InChIKey: VNSXPWKNFNCOAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 384.52, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4ccc(Cl)c(OC)c4)ccc([N+](=O)[O-])c3n2C)cc1
InChIKey: MSAYKDSMNRXECS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 544.97, ALogP 4.62, HBA 9, HBD 2, PSA 141.8, QED 0.24
Compound (SMILES): CCCS(=O)(=O)N1CCN(Cc2cc3nc(-n4c(CC)nc5ccccc54)nc(N4CCOCC4)c3s2)C(=O)C1
InChIKey: PRTDILDQDKXNGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 583.74, ALogP 2.81, HBA 10, HBD 0, PSA 113.76, QED 0.31
Compound (SMILES): Clc1cnccc1COc1ccc2nc(NC3CCCCC3)sc2c1
InChIKey: XRXJSWIYYPKVBL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 373.91, ALogP 5.67, HBA 5, HBD 1, PSA 47.04, QED 0.63
Compound (SMILES): c1ccc(N2CCC(c3nnc4n3-c3ccccc3CCC4)CC2)nc1
InChIKey: NEUQQAXRDAODEX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.45, ALogP 3.54, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCCC3)C2)cc1)c1ccccc1
InChIKey: XDIWZIWDNHRIFJ-VLSXRWFESA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.68, ALogP 6.77, HBA 4, HBD 2, PSA 52.93, QED 0.3
Compound (SMILES): Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCN(Cc3coc(C)n3)CC2)n1
InChIKey: SSUQKWCRLANIRC-GQCTYLIASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: ATX Assay: Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained from Invitrogen Life Technologies (Paisley, UK) and dissolved in DMSO to 10 mM. Choline oxidase and horseradish peroxidase (HRP) were obtained from Sigma Aldrich (Dorset, UK) and dissolved in HBSS to 20 U/ml and 200 U/ml respectively. All reagents were stored at −20° C. in single use aliquots. All experimental measurements were performed in assay buffer made up immediately prior to use (HBSS, 0.01% BSA essentially fatty acid free).Protein Recombinant human ATX was prepared at Novartis (Basel, CH) in a human embryonic kidney (HEK) cell preparation, and stored in single use aliquots of 26 mg/ml (26 μM) stocks stored at −80° C.Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVision (Fluorescence Intensity/Absorbance Monochromator) or Tecan Infinite 200 PRO series plate reader was used to detect change in fluorescent intensity.Assessing ATX inhibition ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), amplex red (50 μM) and LPC 18:1 (10 μM). Compounds of the invention were prepared as 10 point serial dilutions from 1 μM in duplicate and pre-incubated with ATX at 37° C. for 20 minutes prior to the addition of remaining reagents. The liberated choline was measured from changes in fluorescence intensity (λex 530 nm, λem 590 nm) of the product resurofin at 37° C. every 2 minutes over a 40-minute period. ATX activity was measured as a slope of the linear portion of the progress curve, typically between 14 to 24 minutes.Data analysis Slope data was exported to Graphpad prism (Graphpad software, San Diego, Calif.)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.92, ALogP 2.34, HBA 8, HBD 0, PSA 93.18, QED 0.54
Compound (SMILES): CN(C)c1ccc(CNC(=O)CCNC2=C(C#N)C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc2c34)cc1
InChIKey: FHELUVXSXKRRCT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 611.57, ALogP 6.55, HBA 6, HBD 2, PSA 85.23, QED 0.22
Compound (SMILES): COC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: BQCRMLSBGAKPFW-RTPDKIPNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human CD8+ T-cells assessed as reduction in AMP-induced ADO expression preincubated for 15 mins followed by AMP addition and measured after 1 hr by LC-MS/MS analysis
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 537.89, ALogP -0.02, HBA 12, HBD 6, PSA 201.54, QED 0.17
Compound (SMILES): CCc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1
InChIKey: YXFBPOCDYLARAW-DNVJHFABSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 485.92, ALogP 4.6, HBA 5, HBD 0, PSA 80.75, QED 0.4
Compound (SMILES): COc1cccc(-n2ncc3c2C=C2CC[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4CC[C@]5(O)C(=O)CO)[C@@]2(C)C3)c1
InChIKey: RRQMEXZTEASUDD-VVFCHSPPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of translocation of human glucocorticoid receptor expressed in HEK293T cells transduced with lentiviral vector expressing H2B-mCherry and GFP-GR assessed as effective dissociation constant measured every 130 sec for 22 mins by fluorescence imaging analysis
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 492.62, ALogP 3.33, HBA 7, HBD 3, PSA 104.81, QED 0.6
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCOC3)N(c3ccc4c(c3)COC4=O)C2=S)cc1C(F)(F)F
InChIKey: IEGWHSLMLREOPE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 516.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 474.42, ALogP 2.94, HBA 7, HBD 0, PSA 95.76, QED 0.48
Compound (SMILES): COc1cc(NC(C)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIKey: SWSMMCGBICHHPS-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 417.47, ALogP 3.74, HBA 6, HBD 4, PSA 112.16, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)cc1
InChIKey: GAGZEGAZKAPJPQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 437.54, ALogP 4.87, HBA 4, HBD 0, PSA 45.67, QED 0.45
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: KFMJKAJYIALDJF-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.39, ALogP 4.63, HBA 6, HBD 1, PSA 115.61, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3nn(-c4ccc(S(=O)(=O)O)cc4)nc23)cc1
InChIKey: GTMUPUPAUWSYPD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 20 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 462.45, ALogP 3.43, HBA 9, HBD 1, PSA 146.04, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)C(=O)N1CCCC[C@H]1c1cc3nc([C@H]4C[C@H](O)C4)cc(n3n1)N(C)CCNC(=O)CO2
InChIKey: SWKXDCOZSCMXLC-YDHSSHFGSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 518.62, ALogP 2.59, HBA 8, HBD 2, PSA 112.3, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(N3CCCC3)c(O)c1)OC2=O
InChIKey: ZBDNCESAKLSSOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 369.42, ALogP 3.46, HBA 6, HBD 1, PSA 68.23, QED 0.81
Compound (SMILES): Fc1ccc(SCCCN2CCn3c(nc4ccccc43)C2)c(F)c1
InChIKey: CFGMEQLDYLZYNY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.44, ALogP 4.31, HBA 4, HBD 0, PSA 21.06, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)NO
InChIKey: XNFAFZOVKHRUOL-AATRIKPKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.28, ALogP 2.83, HBA 3, HBD 3, PSA 78.43, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4ccc(OC)cc4OC)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: OVEZRYJFNRCYTH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 526.53, ALogP 3.96, HBA 9, HBD 3, PSA 161.89, QED 0.22
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)NC(C)C)CC3)nc12
InChIKey: NOMVSGHHPNCQHG-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in SFT accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.48, ALogP 3.78, HBA 6, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): Cc1cc(O[C@H]2CC[C@H](C(C)(C)C)CC2)c(CN2CCC(C)(C(=O)O)CC2)c2ccccc12
InChIKey: ICNYPJGKXWTMLN-HZCBDIJESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 3812 nM (pChEMBL 5.420000076293945)
Descriptors: MW 451.65, ALogP 6.82, HBA 3, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCNC(=O)CSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: VVXQGWLBWPSBDA-KJPKZMDISA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 4537.27
Compound (SMILES): Cc1ccc(-n2cc(C(=O)NC3CCN(C(C)C)CC3)nn2)cc1
InChIKey: OKUCPNDUEWMUHK-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 327.43, ALogP 2.18, HBA 5, HBD 1, PSA 63.05, QED 0.93
Compound (SMILES): CCC(CC)C(/C=C1\OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: RMNVTLNNAKHYGL-XKZIYDEJSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.47, ALogP 5, HBA 4, HBD 2, PSA 88.26, QED 0.53
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(Cl)cnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: BIGDCQILGGIURW-QMMMGPOBSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 384.2, ALogP 2.21, HBA 6, HBD 1, PSA 81.29, QED 0.75
Compound (SMILES): Cc1cc(CN[C@@H](CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1NCc1cccc(-c2ccccc2)c1C
InChIKey: NIWNWQRYINFPGQ-PMERELPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 536.63, ALogP 4.96, HBA 7, HBD 4, PSA 127.5, QED 0.2
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C(C)C)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CGJHHQDLMJOZHG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 449.58, ALogP 5.11, HBA 9, HBD 1, PSA 82.68, QED 0.44
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(CCO)C2
InChIKey: KLUMLMPIENTQJN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.07, ALogP 4.16, HBA 9, HBD 3, PSA 116.68, QED 0.37
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)Cc1ccccc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: AKYCNEXILNNXES-RYWNGCACSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 677.81, ALogP 3.08, HBA 5, HBD 7, PSA 187.04, QED 0.05
Compound (SMILES): COc1ccc(CC(NC(=O)Nc2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: PCGBEQASVBWRHL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 348.79, ALogP 3.17, HBA 3, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): CCCn1c(NC(=O)c2cc(CC)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIKey: MRJRTCABKNRZQA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at full length human STING expressed in HEK293T cotransfected with pISRE-luc and cGAS incubated for 24 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 398.47, ALogP 2.58, HBA 7, HBD 2, PSA 117.06, QED 0.6
Compound (SMILES): CCC(/C=C1\OC(=O)NC1=O)(CC)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: MVTWGPMNHLVRSW-MOSHPQCFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.44, ALogP 4.54, HBA 4, HBD 2, PSA 88.26, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1S(N)(=O)=O
InChIKey: OYDJVEDDZPVNJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.35, ALogP 1.97, HBA 8, HBD 1, PSA 151.45, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c3cccc(CCc4ccccc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BYFXJMLEXODECX-UVPIGPOJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.43, ALogP 0.53, HBA 7, HBD 5, PSA 128.06, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4cccc(C)c4)cc3)c2cc1OC
InChIKey: XDBROJUKNHFDJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.47, ALogP 4.95, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): CCOC(=O)CNC(=O)Nc1c2c(cc3c1CCC3)CCCC2
InChIKey: QXRKBXZKLGWUJF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.4, ALogP 2.74, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CC1(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)CCCN1C(=O)Cc1ccccc1
InChIKey: JGKTWCGPAQPEFX-JRPFNRNASA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.67, ALogP -0.54, HBA 6, HBD 7, PSA 209.52, QED 0.09
Compound (SMILES): O=C(Nc1cccc(N2CCC(F)(F)CC2)c1F)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: SYMMMOPLSXZPLK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 80 mins by ADP-Glo reagent based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 566.65, ALogP 4.43, HBA 6, HBD 3, PSA 101.98, QED 0.44
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OC3CCC3)n2)C1
InChIKey: VSHOOOBNTOBLCX-INIZCTEOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.53, ALogP 3.77, HBA 5, HBD 2, PSA 91.76, QED 0.7
Compound (SMILES): CCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2C1
InChIKey: ZIIGGCHAZOMSOL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.07, ALogP 5.19, HBA 8, HBD 2, PSA 96.45, QED 0.42
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1OC(F)(F)F
InChIKey: BDQMATLPHVOKIT-BZLMVBMKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin)
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 477.48, ALogP 7.53, HBA 2, HBD 2, PSA 62.32, QED 0.21
Compound (SMILES): N[C@H](CO)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: VVWRZEHLCBVZES-CQSZACIVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by LC-MS/MS analysis
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.35, ALogP 0.79, HBA 3, HBD 2, PSA 66.56, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3oc(C(=O)c4cc5cc(OC(=O)N6CCC(N7CCCCC7)CC6)ccc5[nH]4)cc3c2)no1.Cl
InChIKey: FLIAMBFXYVFNQI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 652.75, ALogP 7.52, HBA 8, HBD 3, PSA 145.94, QED 0.16
Compound (SMILES): Cc1cc(Nc2ccc([N+](=O)[O-])cc2)nc(-c2ccccc2)n1
InChIKey: WYLAKENCXDLFIA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 306.33, ALogP 4.1, HBA 5, HBD 1, PSA 80.95, QED 0.58
Compound (SMILES): CCN(C)Cc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: FITCDKDTYPIZKE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.54, ALogP 5.22, HBA 6, HBD 2, PSA 99.27, QED 0.34
Compound (SMILES): CC(C)C(SCc1ccc(OC(F)(F)F)cc1)C(N)=O
InChIKey: XLXIXBQAPVHNHS-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 307.34, ALogP 3.33, HBA 3, HBD 1, PSA 52.32, QED 0.88
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)CN2)c1O
InChIKey: JKZVWFJKEKXZJP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 331.78, ALogP 1.13, HBA 6, HBD 3, PSA 107.86, QED 0.72
Compound (SMILES): Cn1ncc2ccc(-c3ccc(=O)n(Cc4ccccc4)c3)cc21
InChIKey: NEWKZGLHTPVUBO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 315.38, ALogP 3.45, HBA 4, HBD 0, PSA 39.82, QED 0.58
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cnc(-n3cc(C)cn3)nc2)[nH]1
InChIKey: PSZVSGYNQFTAQI-RPWUZVMVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 532.69, ALogP 4.18, HBA 8, HBD 2, PSA 121.69, QED 0.34
Compound (SMILES): CCCc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: XAZGRAYUJBLSIW-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2BR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 231.34, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnc4ccccn34)c(Cl)cn2)C1
InChIKey: PRFNXJNNHKTTHP-LSDHHAIUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 411.89, ALogP 3.68, HBA 5, HBD 2, PSA 88.39, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JJISSBKYYCWHFH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 446.61, ALogP 5.41, HBA 3, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CCOC(=O)c1nn(C(=O)C2CC2)c2ccncc12
InChIKey: XNVUYUSRKBDIJE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 259.26, ALogP 1.66, HBA 6, HBD 0, PSA 74.08, QED 0.78
Compound (SMILES): C[C@@H]1CC[C@H]2[C@H](C(=O)c3c4c(cn(O)c3=O)[C@@]3(O)CC[C@H](O)[C@H](O4)[C@@H]3O)[C@H](C)C=C[C@@H]2C1
InChIKey: XFLQCMDKBYZBJL-XFDICZTPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's coupled enzyme assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 445.51, ALogP 1.61, HBA 8, HBD 4, PSA 129.22, QED 0.31
Compound (SMILES): COc1ccc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: BIMKYGKNVQPJLZ-QHCPKHFHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 534.66, ALogP 5.14, HBA 8, HBD 1, PSA 107.11, QED 0.35
Compound (SMILES): O=C1c2ccc(F)cc2C(=O)c2c1nnn2-c1ccc(F)c(Cl)c1
InChIKey: WMIMEJVFYKLAGH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.69, ALogP 2.97, HBA 5, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c2ccccc12
InChIKey: ZXCAMQJWRCMHRI-XYOKQWHBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 304.35, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CCOc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OC
InChIKey: BHTDHSQXERJMGE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 494.52, ALogP 6.5, HBA 7, HBD 2, PSA 107.74, QED 0.3
Compound (SMILES): CC(C)(N)NC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CC(S(C)(=O)=O)c1ccccc12
InChIKey: FLIZMYCHWWZLML-MIHMCVIASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Agonist activity at GHSR in Wistar rat pituitary gland cells assessed as induction of GH release by RIA
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 542.7, ALogP 2.62, HBA 6, HBD 3, PSA 130.83, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(C)cc(C)c3)ccc12
InChIKey: SBXDCZQCEQZTSA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 410.48, ALogP 5.22, HBA 3, HBD 3, PSA 86.88, QED 0.39
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)nc45)cc23)c1
InChIKey: SZKSQRARHYLTKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 514.55, ALogP 3.81, HBA 7, HBD 3, PSA 142.2, QED 0.31
Compound (SMILES): O=C1NC(=O)C(=Cc2cn(CCN3CCOCC3)nc2-c2ccccc2)C(=O)N1
InChIKey: GMAROWAEERKBHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of 5-carboxyfluorescein-labeled PBD-binding peptide from PLk1 PBD (unknown origin) expressed in bacterial expression system incubated for 10 mins by fluorescence polarization assay
Measurement: IC50 = 71030 nM (pChEMBL 4.150000095367432)
Descriptors: MW 395.42, ALogP 0.63, HBA 7, HBD 2, PSA 105.56, QED 0.57
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccncc12
InChIKey: PVFLLTPFFHYNDT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 309.33, ALogP 2.6, HBA 6, HBD 0, PSA 74.08, QED 0.7