lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2nc(N)nc(Cc3cccs3)n2)CC1
InChIKey: GNRKDRJHSAVKAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 290.4, ALogP 0.86, HBA 7, HBD 1, PSA 71.17, QED 0.9
Compound (SMILES): COc1cccc2nccc(Nc3cc(-c4cccc(C)n4)ncc3C)c12
InChIKey: WHJWATIXIXBXNQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.43, ALogP 5.06, HBA 5, HBD 1, PSA 59.93, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIKey: IMRDLYFNSFXCTK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 325.41, ALogP 4.25, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)O)cs3)c2O)c1
InChIKey: KUZTWFKIJGRXPK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 492.49, ALogP 2.92, HBA 8, HBD 3, PSA 148.4, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccc(Cl)cc1
InChIKey: MQHAQPRTLMGUHC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 307.73, ALogP 3.05, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): Nc1cccc(CNC(=S)Nc2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIKey: NTQKBXORHTWVAT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 391.5, ALogP 3.59, HBA 4, HBD 5, PSA 105.2, QED 0.34
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(NC(=O)[C@@H](N)CC(C)C)cc2)cc1OC
InChIKey: NGXNKWATMJDKNA-SFHVURJKSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of LRS-dependent mTORC1 activation in HEK293 cells assessed as reduction in leucine-induced mTORC1-mediated S6 Kinase phosphorylation pretreated before leucine stimulation measured after 10 mins by immunoblot analysis
Measurement: IC50 = 44920 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.55, ALogP 2.49, HBA 6, HBD 3, PSA 119.75, QED 0.53
Compound (SMILES): O=C(O)c1ccc2cccc(SSc3cccc4ccc(C(=O)O)nc34)c2n1
InChIKey: UNSRDXBQNWZDMA-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.46, ALogP 4.98, HBA 6, HBD 2, PSA 100.38, QED 0.45
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCO3)cc1F.Cl
InChIKey: ANLILNKWLSHVAM-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.4, ALogP 3.91, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1
InChIKey: AINKQRBPBUTJRM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.84, ALogP 4.75, HBA 5, HBD 2, PSA 71.32, QED 0.54
Compound (SMILES): C[C@@H]1C(=O)N(c2ccc(C#N)c(Cl)c2)[C@@H](C)[C@H]1O
InChIKey: AUDMXKQQALSKPO-UBJUHAIHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 264.71, ALogP 1.94, HBA 3, HBD 1, PSA 64.33, QED 0.84
Compound (SMILES): CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)ccc1[N+](=O)[O-]
InChIKey: KGHDFKXDUOQDDX-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.37, ALogP 2.58, HBA 6, HBD 1, PSA 91.86, QED 0.66
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: PCXWJDDQHZSZOQ-UGXUDPGPSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 697.91, ALogP 4.51, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)n1
InChIKey: DLHNUNCVCFCEDO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 436.55, ALogP 4.36, HBA 5, HBD 1, PSA 71.89, QED 0.63
Compound (SMILES): CC1(C)OC[C@@]2(C)[C@H]3CC[C@@]4(CO4)[C@@H](/C=C/c4ccc(-c5cccc(C(F)(F)F)c5)cn4)[C@]3(C)CC[C@H]2O1
InChIKey: JWGCPWPGZCOHQC-UMFQDUJDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.63, ALogP 7.53, HBA 4, HBD 0, PSA 43.88, QED 0.39
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)C[C@H]1C[C@H](C(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: VBYHBAALBWKRHH-XVNUGVHUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled lingand from human N-terminal 6x polyHis-tagged RORgammat LBD (261 to 494 residues) expressed in Escherichia coli BL21 after 20 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 509.58, ALogP 4.02, HBA 5, HBD 2, PSA 108.83, QED 0.61
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cnc(C)cc4o3)NC(=O)NC1=O)C2
InChIKey: RWWZREVQPBBDHM-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 424.39, ALogP 1.97, HBA 6, HBD 2, PSA 113.77, QED 0.62
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: MDFHFYALOAZVKP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 371.44, ALogP 5.14, HBA 3, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2
InChIKey: ZZWJKLGCDHYVMB-APNKWYJYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 606.63, ALogP 4.6, HBA 8, HBD 2, PSA 112.94, QED 0.29
Compound (SMILES): CCC(C)C(CO)NC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC
InChIKey: JQYCRCLRHLAGGW-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 528.78, ALogP 6.38, HBA 5, HBD 3, PSA 83.72, QED 0.24
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N)cc3)c2)[nH]1
InChIKey: ZTEDFSIIEDNHLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 391.48, ALogP 5.33, HBA 5, HBD 3, PSA 79.62, QED 0.32
Compound (SMILES): N#Cc1c(N)ncnc1N1CC[C@H]1c1nc2cccc(C#CCCCC(=O)N3CCCC3)c2c(=O)n1-c1ccccc1
InChIKey: HNVBRCLAGPLDAN-SANMLTNESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 558.65, ALogP 3.73, HBA 9, HBD 1, PSA 134.03, QED 0.28
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cccc(=O)[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: SSVSAZRGBWOUOO-UXWDXCIHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of proteasome beta5 in human MOLT4 cell lysate after 1 hr by ELISA
Measurement: IC50 = 18226 nM (pChEMBL 4.739999771118164)
Descriptors: MW 503.56, ALogP 1.81, HBA 6, HBD 3, PSA 129.89, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
InChIKey: JGOOVDZEVNJBAV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.45, ALogP 3.81, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): O=C(CC(Cc1ccc(Br)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(S)Cc1ccccc1
InChIKey: VDDXBAZVQLHKBO-HTHCSZCSSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 593.54, ALogP 5.4, HBA 4, HBD 4, PSA 99.26, QED 0.17
Compound (SMILES): COc1ccc2occ(C(=O)Nc3cccc(Cl)c3)c(=O)c2c1
InChIKey: VSSZJFLPPDMKDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 329.74, ALogP 3.71, HBA 4, HBD 1, PSA 68.54, QED 0.8
Compound (SMILES): CN(C)c1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: WYSMEGUVKCVXQV-MDWZMJQESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 572.03, ALogP 3.86, HBA 8, HBD 2, PSA 133.55, QED 0.32
Compound (SMILES): CSCc1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: RLYUXOZMLZAAPI-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 316.45, ALogP 4.36, HBA 4, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CN(C)c1ccc(/C=N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: TTXCKLGUAAMDHU-JFMUQQRKSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 95200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 317.39, ALogP 4.06, HBA 4, HBD 1, PSA 48.19, QED 0.58
Compound (SMILES): N#Cc1cc(NS(=O)(=O)c2ccc(N3CCOCC3)cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QIEDVVRURQFSEV-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 537.95, ALogP 5.66, HBA 6, HBD 1, PSA 91.66, QED 0.44
Compound (SMILES): O=c1[nH]c2ccccc2n1[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1
InChIKey: PXELYOPIRHQADC-SHTZXODSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) transfected in human SW480 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 48 hrs by ST-luciferase reporter gene assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 443.9, ALogP 4.14, HBA 7, HBD 1, PSA 94.28, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccc(C#N)cc2)n2ncnc12
InChIKey: CQWLGRZTZUNADU-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 234.26, ALogP 2.58, HBA 4, HBD 0, PSA 53.98, QED 0.65
Compound (SMILES): CCOc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
InChIKey: AYIWUMYLJUWYIA-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 302.33, ALogP 3.02, HBA 5, HBD 3, PSA 86.99, QED 0.71
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3nc(Cl)nc(NCc4cccc(I)c4)c32)[C@H](O)[C@@H]1O
InChIKey: JRXADUYCPTUJOA-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 607.7
Compound (SMILES): Cc1cccc(C)c1-c1cccc(OCn2cc(CCC(=O)O)nn2)c1
InChIKey: DAQGHPCFKCWNJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 351.41, ALogP 3.62, HBA 5, HBD 1, PSA 77.24, QED 0.7
Compound (SMILES): N#Cc1ccc(N(CC(=O)N2CCC(CN)CC2)Cc2ccc(C(N)=O)cc2)cc1
InChIKey: SBBJJNPEXFTNDK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 405.5, ALogP 1.86, HBA 5, HBD 2, PSA 116.45, QED 0.73
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCn1cccn1
InChIKey: GATWXZTYYMDZFK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.4, ALogP 2.41, HBA 6, HBD 2, PSA 81.65, QED 0.73
Compound (SMILES): Cn1c(C#N)ccc1-c1c(Cl)cc(O)cc1Cl
InChIKey: FNYOPUQWXDOSJG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 267.12, ALogP 3.58, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): Cn1cnc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CN(CCCc3ccccc3)C(=O)[C@H]3CCCN3C2=O)c1
InChIKey: LJAOCDVPHBKVRC-UFNCVGPKSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 943.12, ALogP 4.06, HBA 8, HBD 6, PSA 206.42, QED 0.11
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1
InChIKey: GCKSHISDHZSEHC-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 assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 343.35, ALogP 4.34, HBA 6, HBD 1, PSA 93.84, QED 0.44
Compound (SMILES): N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])C12c1ccccc1-c1nc3ccccc3nc12
InChIKey: HNDAZVJZHUACSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 563.62, ALogP 5.34, HBA 8, HBD 2, PSA 134, QED 0.21
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4cccnc4)cc23)n1
InChIKey: QXLMUZJTNLPDOC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.31, ALogP 2.66, HBA 5, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): C[C@@H](CO)NC(=O)c1ccccc1O
InChIKey: ATSKSNBYTZUJRU-ZETCQYMHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human LCL-derived 20S proteasome using Suc-LLVY-AMC as substrate preincubated with enzyme followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 24790 nM (pChEMBL 4.610000133514404)
Descriptors: MW 195.22, ALogP 0.5, HBA 3, HBD 3, PSA 69.56, QED 0.66
Compound (SMILES): O[C@]1(Cc2cc(-c3cn[nH]c3)on2)CC[C@H](Cc2ccc(F)c(F)c2)CC1
InChIKey: WGLSGNKFELSXRI-NXHRWCDGSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.4, ALogP 4.05, HBA 4, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): NC1(C23CC4CC(CC(C4)C2)C3)CCCCC1
InChIKey: QQHMVIJSUMCVSF-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Binding affinity to synthetic Influenza A virus (A/Udorn/307/72) M2 transmembrane domain S31N mutant (22 to 46 residues) in DPC micelles measured at pH 8 by ITC method
Measurement: Kd = 9900 nM (pChEMBL 5)
Descriptors: MW 233.4, ALogP 3.86, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(CO)c2c(=O)[nH]1
InChIKey: QMRGQFGBWBMUOF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 435.37, ALogP 1.19, HBA 9, HBD 3, PSA 134.22, QED 0.44
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OKPOWHJBMXCHGA-QFIPXVFZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.45, ALogP 4.02, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3cc(O)cc(O)c3)cc2)nc2ccccc21
InChIKey: GZKGVWCWXFVWOC-MFKUBSTISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 19606 nM (pChEMBL 4.710000038146973)
Descriptors: MW 410.43, ALogP 3.51, HBA 6, HBD 3, PSA 99.74, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1c(Cl)cccc1Cl)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: MCZYEOXVXKNMNM-UMHVJFSQSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 576.8 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1244.26
Compound (SMILES): COc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: AOXSUYKQQKWOFU-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): COc1cccc(C2=NN(c3ccccc3)C(c3cccc(Cl)c3Cl)C2)c1
InChIKey: HNUZTXITHILLHS-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii venom sPLA2 using DMPC as substrate preincubated for 2 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 29826 nM (pChEMBL 4.53000020980835)
Descriptors: MW 397.31, ALogP 6.36, HBA 3, HBD 0, PSA 24.83, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2cccc(C#N)c2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: GBACXGVNHHVFDW-OAHLLOKOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 387.45, ALogP 1.82, HBA 8, HBD 0, PSA 90.94, QED 0.68
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC(C)C)c(=O)n1Cc1ccccc1
InChIKey: CGWONKKGFVGSSH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.43, ALogP 2.52, HBA 7, HBD 0, PSA 70.53, QED 0.54
Compound (SMILES): CCn1c(C(=O)NCc2ccc(OC)cc2)ccc1C(CC)(CC)c1ccc(C#CC(O)(CC)CC)c(C)c1
InChIKey: ZTUNYPIGJREMMW-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 528.74, ALogP 6.76, HBA 4, HBD 2, PSA 63.49, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C(C)(C)c1cc(NCC2CCN(C)CC2)ncn1
InChIKey: KOHUWPCHBUBWRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 603.09, ALogP 6.38, HBA 6, HBD 3, PSA 99.25, QED 0.28
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)c(C(F)(F)F)c4)c32)ccc1Cl
InChIKey: VHSKRAHCEFOOCI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 599.45, ALogP 9.25, HBA 4, HBD 0, PSA 27.05, QED 0.16
Compound (SMILES): CNS(=O)(=O)c1sc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)nc1C
InChIKey: HWKUDWWCPNCBAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 415.54, ALogP 3.23, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=C(Cc1ccc(NC(=O)CCCCCCc2ccccc2)cc1)NO
InChIKey: QZSKPKZSQRSFRL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 354.45, ALogP 3.87, HBA 3, HBD 3, PSA 78.43, QED 0.34
Compound (SMILES): CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: AOJIGFAFVGOLES-DEOSSOPVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 575.12, ALogP 4.5, HBA 7, HBD 1, PSA 88.15, QED 0.48
Compound (SMILES): CC(C)Oc1cc(/C=C2\Oc3ccccc3C2=O)ccc1O
InChIKey: XHFUEVVGKXHXPF-YVLHZVERSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 17390 nM (pChEMBL 4.760000228881836)
Descriptors: MW 296.32, ALogP 3.8, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CC(=O)Oc1ccc(/C=C2\CCn3c2nc2cc(NCCCN(C)C)c(F)cc2c3=O)cc1
InChIKey: PZZNKJORRULJFE-QGOAFFKASA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 10100 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 3.77, HBA 7, HBD 1, PSA 76.46, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C
InChIKey: WOMPQPMHRDDZMP-IJBWYZRXSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to recombinant human transthyretin expressed in Escherichia coli BL21 by STD-NMR spectroscopic method
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1955.21
Compound (SMILES): CC(S)C(=O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: RTNYNKKYGNTNNV-XVTSOASTSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.51, ALogP 3.38, HBA 4, HBD 3, PSA 83.47, QED 0.56
Compound (SMILES): O=C(CNC(=O)Nc1ccc2cnccc2c1)NC1CC1
InChIKey: JPRQOBHIEOKSNW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 284.32, ALogP 1.63, HBA 3, HBD 3, PSA 83.12, QED 0.8
Compound (SMILES): CCOc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1OCC
InChIKey: ZIZHELBSHMJGRA-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 1168 nM (pChEMBL 5.929999828338623)
Descriptors: MW 367.43, ALogP 3.71, HBA 8, HBD 0, PSA 74.43, QED 0.52
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BNPZTRDIESRGTC-IXYVTWBDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 601.81, ALogP 2.32, HBA 8, HBD 5, PSA 131.36, QED 0.24
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)C1
InChIKey: AGVVGJSHYUQFTD-DEOSSOPVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 602.72, ALogP 4.39, HBA 8, HBD 1, PSA 97.38, QED 0.43
Compound (SMILES): C[C@]1(NC(=O)c2cc(Cc3ccccc3)on2)COc2ccccc2NC1=O
InChIKey: KBCHZCAGZMGNKY-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 2.79, HBA 5, HBD 2, PSA 93.46, QED 0.73
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: SXRCWTIPWRYTMS-BHVANESWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 649.79, ALogP 7.38, HBA 4, HBD 2, PSA 99.07, QED 0.1
Compound (SMILES): c1ccc(CNc2c(-c3cccs3)nc3ccc(-c4ccccc4)cn23)cc1
InChIKey: RVNNZBCYPVDVCD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.5, ALogP 6.34, HBA 4, HBD 1, PSA 29.33, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VJUVEZRRVKVXST-NVXPGCJASA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of 125I-[Tyr3]-NT from human NTS2 receptor expressed in human 1321N1 cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 712.89, ALogP -0.85, HBA 10, HBD 9, PSA 289.37, QED 0.06
Compound (SMILES): CCc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cccc(C#N)c2)C3)c1
InChIKey: SZHFBFANZJSQJW-HKBQPEDESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 567.65, ALogP 4.74, HBA 7, HBD 0, PSA 108.95, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCC[C@@H]1C(=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]1CNC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@H]1CCC[C@@H]1C(N)=O)[C@@H](C)O
InChIKey: PVTFPFKTOZPDHZ-JHESSFEISA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 3972.71
Compound (SMILES): O=c1[nH]c2ncccc2n1-c1nc(N2CCCNCC2)ccc1Cl
InChIKey: WYPXYRWVSQQANV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus expression system using fluorescein-PKC as substrate preincubated for 5 mins followed by substrate addition measured after 60 mins in presence of ATP by Lathascreen TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 344.81, ALogP 1.56, HBA 6, HBD 2, PSA 78.84, QED 0.74
Compound (SMILES): N#C/N=C(\NCCC12CC3CC(CC(C3)C1)C2)Nc1ccccc1
InChIKey: KJZDTDFSPDFXON-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.46, ALogP 4.13, HBA 2, HBD 2, PSA 60.21, QED 0.5
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccn3C)cc(-c3ccccc3)c2c1N
InChIKey: NPFOQDHYGKUBNG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 410.57, ALogP 4.85, HBA 6, HBD 1, PSA 79.79, QED 0.46
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1OC2
InChIKey: FEAKNOKZXLUJGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 481.48, ALogP 5.04, HBA 5, HBD 3, PSA 110.52, QED 0.37
Compound (SMILES): O=C(Cn1c(-c2ccccn2)cc2ccccc21)NCc1ccccn1
InChIKey: KKKVBDXDVWXKRD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 11890 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.4, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): COC(=O)c1scc(-c2ccc(NC(=O)c3cc(I)ccc3F)cc2)c1OC
InChIKey: ROQQDJMPMVDNDO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP substrate
Measurement: IC50 = 20560 nM (pChEMBL 4.690000057220459)
Descriptors: MW 511.31, ALogP 5.21, HBA 5, HBD 1, PSA 64.63, QED 0.38
Compound (SMILES): Cc1cc(N2CCCC(C(=O)Nc3ccc4ccccc4c3)C2)n2ncnc2n1
InChIKey: KSNJADIQOHDVML-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.46, ALogP 3.44, HBA 6, HBD 1, PSA 75.42, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: VBDQVGGJTALTJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 605.7, ALogP 5.26, HBA 7, HBD 3, PSA 121.77, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: KEVKOAYTTZAMMZ-HBLAKGRZSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 985.29, ALogP 0.21, HBA 11, HBD 14, PSA 370.59, QED 0.03
Compound (SMILES): CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N3CCCC3)CC[C@@H]12
InChIKey: XAJJTQNEPAMSED-NKRMQULXSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 459.72, ALogP 5.67, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CCC(CC)(c1ccc(Cl)cc1)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIKey: PWZFNNKBWAZVOC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after overnight incubation by TopCount method
Measurement: Ki <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 390.94, ALogP 5.3, HBA 2, HBD 2, PSA 61.96, QED 0.6
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1)CC2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: PEZMUBLXTZBCNH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 479.48, ALogP 5.43, HBA 5, HBD 1, PSA 66.02, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1[N+](=O)[O-]
InChIKey: PXKRGHFHMWRIDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.28, ALogP 2.63, HBA 4, HBD 0, PSA 80.52, QED 0.5
Compound (SMILES): Cc1cc(-c2sc(Cc3ccccc3Cl)nc2C)ccc1C(N)=O
InChIKey: SHHGJYGUPPARPI-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 356.88, ALogP 4.77, HBA 3, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): CNCc1cccc(CCc2ccc3c(C)cc(N)nc3c2)c1.Cl.Cl
InChIKey: OZIBQKYYCZDPRI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 305.43, ALogP 3.63, HBA 3, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(F)c(F)c1)c1ccc(C(=O)O)cc1
InChIKey: NWAARQJHDWAZKA-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.81, ALogP 4.99, HBA 4, HBD 2, PSA 88.52, QED 0.57
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2Cl)c(C)n1
InChIKey: IRTCOFQSEANRBE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 439.35, ALogP 6.46, HBA 5, HBD 0, PSA 52.31, QED 0.36
Compound (SMILES): COc1cccc(N2CCN(Cn3nc(-c4ccc5c(c4)OCCO5)oc3=S)CC2)c1
InChIKey: MDGRMJJWOBFYCH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by enzyme immuno assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 440.53, ALogP 3.43, HBA 9, HBD 0, PSA 65.13, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCC[18F])CC1)c1cc2ccccn2n1
InChIKey: ASYRWYXXPRLTPR-FNNGWQQSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cell membranes
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 439.54, ALogP 3.01, HBA 6, HBD 1, PSA 62.11, QED 0.49
Compound (SMILES): O=C(Nc1cc(C2CC2)on1)n1ccc2cc(Oc3cc(CO)ncn3)ccc21
InChIKey: ROOCWJXYPMHKIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 391.39, ALogP 3.66, HBA 8, HBD 2, PSA 115.3, QED 0.53
Compound (SMILES): Nc1nccn2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nc2[C@H]1CC[C@@H](C(=O)O)CC1
InChIKey: YZLMBXMJXHFDPM-WOVMCDHWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 524.5, ALogP 5, HBA 7, HBD 3, PSA 135.5, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N4CCC[C@H]4C(=O)O)nc3)cc2)cc1
InChIKey: JDZJFRJTGPBBDI-QFIPXVFZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant full length human DGAT1 expressed in Sf9 insect cells using 1,2-didecanoyl-sn-glycerol as substrate after 60 mins in presence of palmitoyl-1-14C coenzyme A by scintillation counting
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 460.49, ALogP 4.09, HBA 5, HBD 3, PSA 120.86, QED 0.51
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CC(=O)N1CCOCC1
InChIKey: SHSMIMZSNBLZIR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 444.54, ALogP 3.95, HBA 6, HBD 0, PSA 73.39, QED 0.45