lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(C#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(SC(C)C)[nH]c1=O
InChIKey: WHSPFERFUWZEDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 55122 nM (pChEMBL 4.260000228881836)
Descriptors: MW 435.39, ALogP 5.27, HBA 4, HBD 1, PSA 69.54, QED 0.4
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCC(=O)N1CCNCC1)C(=O)N2.Cl
InChIKey: CWQOCFMQURTRFV-XUAPAYBYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 433.47, ALogP 1.64, HBA 7, HBD 3, PSA 104.29, QED 0.5
Compound (SMILES): CN(CC[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)C1CCCCC1
InChIKey: NUPMLNPDMCSAMD-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by TR-FRET based LANCE cAMP assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 587.73, ALogP 6.5, HBA 5, HBD 2, PSA 79.26, QED 0.31
Compound (SMILES): CCC(C)C1=C(CCC(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: USDOYFQDHIMGBQ-NUXCVKLASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD (T225 to T462 residues) by fluorescence quenching assay
Measurement: Kd = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 370.58, ALogP 7.41, HBA 1, HBD 1, PSA 37.3, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: HBJXFPXAYGBVKY-RBUQYJTASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1996.4
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cc(F)cc(F)c3)n2)c1
InChIKey: TYAREZCEVCGBNC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.93, ALogP 4.25, HBA 6, HBD 4, PSA 90.97, QED 0.41
Compound (SMILES): CCN1CCN(c2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)CC1
InChIKey: YMYGGSDKRIHIHI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 413.53, ALogP 4.35, HBA 5, HBD 1, PSA 57.28, QED 0.51
Compound (SMILES): O=C(C1CCCC1)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: UOJGGUOATOUZIG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 132.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 390.57, ALogP 4.91, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCS(C)(=O)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: GQLFGFBRYFKBBJ-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 675.68, ALogP 4.76, HBA 9, HBD 1, PSA 107.97, QED 0.31
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3ccc4cccnc43)[C@H](C)C2)cn1
InChIKey: RYGFAGJTSJALSV-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 531.56, ALogP 4.1, HBA 9, HBD 0, PSA 89.27, QED 0.37
Compound (SMILES): Fc1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3ccc(Br)cc3n2)c(F)c1
InChIKey: HAGXOLJDVNAQOI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.31, ALogP 5.63, HBA 5, HBD 3, PSA 78.52, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: HJAKJZZLQCBSLW-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 584.48, ALogP 6.16, HBA 7, HBD 3, PSA 98.41, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Oc3cccc4c3C(=O)CC4)c3cc[nH]c3n2)ccc1OCCN(C)C
InChIKey: YWMXSPQXIYUFRB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 457.53, ALogP 4.87, HBA 7, HBD 2, PSA 92.37, QED 0.39
Compound (SMILES): COc1ccc(CCOc2ccc(C(=O)/C=C/c3ccc(O)c(O)c3)cc2OC)cc1OC
InChIKey: QORCTIWVCPEZSB-XBXARRHUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.49, ALogP 4.64, HBA 7, HBD 2, PSA 94.45, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: FIIBXACVTMSUOG-SLNLPEDUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 819.02, ALogP 3.07, HBA 8, HBD 6, PSA 192.19, QED 0.07
Compound (SMILES): N=C(N)N[C@H]1C[C@@H](NC(=N)N)[C@H](Oc2ccc(C(=N)N)cn2)C[C@@H]1Oc1ccc(C(=N)N)cn1
InChIKey: WXPOFCIDFYMRLW-KPWCQOOUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin) using Pyr-RTKR-MCA as substrate incubated for 30 mins and measured by FRET assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.53, ALogP -1.26, HBA 8, HBD 10, PSA 267.78, QED 0.16
Compound (SMILES): NNC(=O)c1nc(-c2ccc3ccncc3c2)cc(N2Cc3ccccc3C2)n1
InChIKey: IBMBUNMWVODONI-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.43, ALogP 2.82, HBA 6, HBD 2, PSA 97.03, QED 0.32
Compound (SMILES): Cc1cc(NC(=O)c2c(O)nn3ccccc23)c(OC2CCC2)cc1Oc1ccccc1
InChIKey: QVQBWNMYCPRUJW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expressed in Escherichia coli BL21-GOLD (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 5.32, HBA 6, HBD 2, PSA 85.09, QED 0.43
Compound (SMILES): N#Cc1ccc(-n2ccc(CCCNC(=O)c3ccc(F)cc3)n2)cc1C(F)(F)F
InChIKey: SBJLPWRJMWMPON-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 416.38, ALogP 4.26, HBA 4, HBD 1, PSA 70.71, QED 0.48
Compound (SMILES): CN(C(=O)Cc1ccc2cc[nH]c2c1)c1cccc(O)c1
InChIKey: WLTBPCPUTOWVDJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 7096 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.33, ALogP 3.08, HBA 2, HBD 2, PSA 56.33, QED 0.77
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccc(C)cc32)cc1
InChIKey: OMBRCPAADNUBFL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.5, ALogP 5.07, HBA 3, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): C[C@@H]1CCCN(C(=O)c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)C1
InChIKey: BKIYRWGIDCUTHE-MRXNPFEDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 453.95, ALogP 5.5, HBA 5, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cc2[nH]nc(I)c2c2c1ncc1ccccc12
InChIKey: HHHBALCFCBWCOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full-length human Pim-1 using RSRHSSYPAG as substrate incubated in presence of [gamma33P]ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.14, ALogP 3.78, HBA 4, HBD 1, PSA 84.71, QED 0.23
Compound (SMILES): O=C(CCc1cccc(-c2cnc3[nH]ccc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VCSLNTQIOHQKAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 177.2 nM (pChEMBL 6.75)
Descriptors: MW 443.86, ALogP 6.47, HBA 2, HBD 2, PSA 57.78, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2ccccc2Cl)cc1
InChIKey: QFNKLXCANDYHLS-YVLHZVERSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 351.82, ALogP 2.9, HBA 4, HBD 2, PSA 87.63, QED 0.66
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N(CCC(=O)NCCn1cnc2cc(Br)c(Cl)cc2c1=O)Cc1cccc(-c2ccc3c(c2)CNC3=O)c1
InChIKey: KBYUYCGWYDCION-LBEKAKSKSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 696, ALogP 2.97, HBA 8, HBD 4, PSA 159.65, QED 0.19
Compound (SMILES): CC(C)Oc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1
InChIKey: GYKHVLWAQGEZTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human N-terminal His6 tagged ITK (354 to 620 residues) expressed in Sf9 insect cells incubated for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 353.38, ALogP 2.4, HBA 5, HBD 3, PSA 125.26, QED 0.65
Compound (SMILES): CNCCc1ccc(O)cc1
InChIKey: AXVZFRBSCNEKPQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 151.21, ALogP 1.15, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nonc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DXZMOTYYFXLLQE-GBDGOIJOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 426.6, ALogP 5.8, HBA 4, HBD 1, PSA 76.22, QED 0.62
Compound (SMILES): N#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2C[C@@H](N)[C@H](F)C2)c1
InChIKey: WBNMUAMVUMUFII-RTBURBONSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 416.44, ALogP 3.79, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(=CC(=O)Nc3ccccc3)CC2)s1
InChIKey: VMANHPUIRKCPFL-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 370.48, ALogP 3.26, HBA 5, HBD 2, PSA 74.33, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2ccccc2O)cc1
InChIKey: NCFXSZDDQIPZIB-YBEGLDIGSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 333.37, ALogP 1.95, HBA 5, HBD 3, PSA 107.86, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C5CCCC5)CC4)ccn3c2CN2CCOCC2)c(OC)c1
InChIKey: HCUHHLRTYPPVLV-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 505.66, ALogP 3.92, HBA 8, HBD 0, PSA 54.71, QED 0.48
Compound (SMILES): CCNC(=O)c1nc(-c2ccc(CN(C)C)cc2)cnc1N
InChIKey: AZEOLEFTUYVGMY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.38, ALogP 1.54, HBA 5, HBD 2, PSA 84.14, QED 0.87
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: UXURJKZJRZFXMN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) by fluorescence based method
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 467.5, ALogP 3.77, HBA 6, HBD 0, PSA 110.06, QED 0.42
Compound (SMILES): Cl.O=C(CO/N=C1C(=C2/C(=O)Nc3ccc(F)cc32)/Nc2ccccc2/1)NC1CCNCC1
InChIKey: LZBMYQXCUCSISJ-MJDDTXSZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 435.46, ALogP 2.2, HBA 6, HBD 4, PSA 103.85, QED 0.44
Compound (SMILES): CC1(C)c2cc(N3CC4(COC4)C3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: FOORTUZRHZKYIF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 530.62, ALogP 5.72, HBA 6, HBD 0, PSA 64.8, QED 0.31
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(Cl)c1)cn2[C@H]1CC[C@@H](N)CC1
InChIKey: HDMQWCYTRZDFQN-OKILXGFUSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 341.85, ALogP 3.78, HBA 5, HBD 2, PSA 82.75, QED 0.74
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCOc1cc(c(C3CCCC3)cc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: BBXFMTCONHYKGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 164.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 680.27, ALogP 7.52, HBA 10, HBD 1, PSA 107.81, QED 0.23
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@@H]2C[C@H](O)CN2c2nccc(C(F)(F)F)c2C#N)c1
InChIKey: FJCFEQHTVHYJCF-YOEHRIQHSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Displacement of tracer from recombinant Tb-labeled DNA polymerase theta (unknown origin) assessed as end point Kd using DNA as substrate preincubated for 30 mins followed by compound addition for 2 hrs by HTRF assay
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 404.39, ALogP 2.88, HBA 5, HBD 1, PSA 80.46, QED 0.85
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cc(F)cc(C(=O)N4CCCC4)c3)nc3ccsc23)[C@H]2C=C[C@@H]1C2
InChIKey: DGCZBKGQUWJLMF-BBNYVJOESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.58, ALogP 3.9, HBA 7, HBD 3, PSA 113.24, QED 0.45
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@@H]2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: BVCZJCJOIUJKBF-NRFANRHFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.44, ALogP 4.99, HBA 4, HBD 2, PSA 77.39, QED 0.54
Compound (SMILES): C#Cc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccccc1
InChIKey: VVLQOBXBBWGHID-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 4.27, HBA 4, HBD 1, PSA 42.99, QED 0.56
Compound (SMILES): C=CC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: XXWUDLJQLLEBPX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human TG2 expressed in Escherichia coli assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate by colorimetric assay
Measurement: Ki = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 444.56, ALogP 1.43, HBA 5, HBD 1, PSA 90.03, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)COCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: LPBCXLFTEVKRIT-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1091.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: MRQMBNHPCUDXNE-XHFWXOQVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 3235.66
Compound (SMILES): O=C(N1CCC(c2ccccc2)CC1)C1(c2ccc(Cl)cc2)CC1
InChIKey: FFAPXILDELBXIF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 339.87, ALogP 4.78, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): O=P(O)(CC1=Cc2ccccc2Sc2ccccc21)CC1=Cc2ccccc2Sc2ccccc21
InChIKey: OSVIWDXJJMPJJY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 510.62, ALogP 8.67, HBA 3, HBD 1, PSA 37.3, QED 0.28
Compound (SMILES): O=C(C[C@H](CCN1CCCC[C@H]1C(F)(F)F)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: SSPPVOCTQFFBFS-IDISGSTGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by TR-FRET based LANCE cAMP assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 627.67, ALogP 6.65, HBA 5, HBD 2, PSA 79.26, QED 0.29
Compound (SMILES): C[C@@](O)(CNC(=O)c1nc(-c2ccc(CN3CCOCC3)cc2)cnc1N)C(F)(F)F
InChIKey: VRLXXVCKJUSENY-LJQANCHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.44, ALogP 1.6, HBA 7, HBD 3, PSA 113.6, QED 0.63
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(CCC#N)c3)c2n1)c1cc(F)ccc1F
InChIKey: KWYPNXYPWUYRRH-CYBMUJFWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 393.4, ALogP 3.96, HBA 7, HBD 1, PSA 83.83, QED 0.54
Compound (SMILES): C=CC(=O)N1CCN(c2cncnc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)CC1
InChIKey: HDGWFDFJMHYAOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescein-labeled polyGAT peptide as substrate incubated for 75 min in presence of ATP by time resolved fluorescence method
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 488.6, ALogP 2.56, HBA 8, HBD 1, PSA 109.14, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)C(N)=O
InChIKey: FMLNXCFZUQNEQM-BMJBYNBDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1166.17
Compound (SMILES): Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: YQMPDCWPJYMOPN-HEZDBXPZSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Binding affinity to a TEV-cleavable N-terminal His6-tagged human recombinant haspin (470 to 798 residues) assessed as dissociation constant
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.14, ALogP -0.68, HBA 8, HBD 4, PSA 143.72, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccc2ccn(C3CCCC3)c2c1
InChIKey: DDDJFJCHGCQQDU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 280.37, ALogP 5.03, HBA 3, HBD 0, PSA 30.96, QED 0.66
Compound (SMILES): Fc1ccc(N2CCCCC2)c(NC(=S)c2ccncc2)c1
InChIKey: VRKZHYSJZOUICG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.42, ALogP 4, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(Cl)cc2c1=O)c1cccc(-c2ccc3c(c2)CNC3=O)c1
InChIKey: SXLUECWAPXFDGD-RKQBMHSKSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 637.52, ALogP 2.69, HBA 8, HBD 5, PSA 168.44, QED 0.18
Compound (SMILES): CN1CCn2nc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn4ccnc34)cc2C1
InChIKey: XCTHZVUJRUQEGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK T474M mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 564.65, ALogP 3.01, HBA 11, HBD 2, PSA 121.64, QED 0.33
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCN3CCCc4ccccc43)CC2)cc1
InChIKey: AMXXNVVMDOOFQP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 335.5, ALogP 3.65, HBA 3, HBD 0, PSA 9.72, QED 0.83
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccccc2O)n(-c2ccccc2)n1
InChIKey: ZSVXKCSZMLMPBW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A in human KYSE-150 cells assessed as increase in H3K9me3 level
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 329.36, ALogP 4.01, HBA 5, HBD 2, PSA 71.17, QED 0.6
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccccc5Cl)ccc43)co2)cc1
InChIKey: GEAOSTRCYQQZDY-KPKJPENVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 478.9, ALogP 8.19, HBA 3, HBD 0, PSA 30.96, QED 0.25
Compound (SMILES): Cc1cc(-c2cccc(F)c2)ccc1Oc1c(C(F)(F)F)ccn(Cc2n[nH]c(=O)n2C)c1=O
InChIKey: PMWUZGZMAXACSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 474.41, ALogP 4.24, HBA 6, HBD 1, PSA 81.91, QED 0.44
Compound (SMILES): CCc1ccc2c(c1)nc(N1CCN(C)CC1)n2Cc1ccccc1
InChIKey: QZKXDGLNHCAORX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.47, ALogP 3.4, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: HOEUFIGPLAGCMD-COCZKOEFSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1086.99
Compound (SMILES): CC(C)[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIKey: SKMKYCZTOXYGQP-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 565.58, ALogP 2.78, HBA 8, HBD 3, PSA 151.79, QED 0.4
Compound (SMILES): CN(CCC(=O)O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N
InChIKey: BNNLHOZYSHQGCR-VJBWXMMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse spinal cord MOP measured after 60 mins by liquid scintillation counter analysis
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 611.7, ALogP -0.8, HBA 7, HBD 10, PSA 259.84, QED 0.06
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: DICMSESOTHCHTP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 24430 nM (pChEMBL 4.610000133514404)
Descriptors: MW 411.57, ALogP 2.88, HBA 4, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1C[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIKey: HHHNYUFDIHEZRY-NNNLEQTPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOT1L by hotspot PMT activity assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 537.71, ALogP 3.36, HBA 8, HBD 5, PSA 141.04, QED 0.26
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1cnc(Cc2c[nH]c3ccccc23)nn1
InChIKey: RUTILPNCNWFZDY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 370.33, ALogP 4.51, HBA 4, HBD 1, PSA 63.69, QED 0.57
Compound (SMILES): C#C[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NQCIYSQGPLPCBF-JEPZXVLISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.66, ALogP 6.12, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1cc2ccccc2s1
InChIKey: KNOMOFUTFGBVBQ-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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.86, ALogP 5.27, HBA 2, HBD 2, PSA 27.82, QED 0.49
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccn5)C4)c23)CC1
InChIKey: SCRIWNDZPOPKMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 461.53, ALogP 2.09, HBA 7, HBD 2, PSA 116.34, QED 0.52
Compound (SMILES): CCCc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2c1cnn2C
InChIKey: JSJPJGJDTDPYOI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 394.27, ALogP 3.77, HBA 6, HBD 3, PSA 96.76, QED 0.45
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)c(C)c1
InChIKey: OAKDCYWBXLUPQD-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CCCCc1sc(C2CCN(Cc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: AVDWBSJHFJGZCW-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 = 16050 nM (pChEMBL 4.789999961853027)
Descriptors: MW 581.18, ALogP 9.33, HBA 5, HBD 1, PSA 64.94, QED 0.19
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(F)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: YXVFQNYDVJCUGZ-CIHAWVRQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 578.63, ALogP 1.82, HBA 11, HBD 5, PSA 154.65, QED 0.21
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCc1cn(Cc2ccc(Oc3ccccc3)cc2F)nn1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: RZLGHTUEKVZIMB-UFSHPFNLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Myc-tagged PLK1 PBD (unknown origin) expressed in HEK293T cells using 5CF-GPMQSpTPLNG-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 998.02, ALogP 0.99, HBA 15, HBD 8, PSA 324.55, QED 0.03
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2(C)CC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: PPOKAKSETFBBEQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 406.45, ALogP 3.43, HBA 7, HBD 2, PSA 111.03, QED 0.67
Compound (SMILES): CCn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: QTJDMFGKADKYJX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 167.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 751.69, ALogP 7.88, HBA 10, HBD 0, PSA 111.64, QED 0.13
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-n5cccn5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: DAJUGOAODAROLC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 559.07, ALogP 3.12, HBA 10, HBD 2, PSA 120.02, QED 0.31
Compound (SMILES): O=C(Nc1ccncc1)c1cc2cccnc2n(CCCCF)c1=O
InChIKey: SZHGHMCALZYNQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.36, ALogP 2.79, HBA 5, HBD 1, PSA 76.88, QED 0.7
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: AUWUXQSTBMRGEC-PTGPVQHPSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human full length recombinant GST-tagged PRMT1 (2 to 371 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 11670 nM (pChEMBL 4.929999828338623)
Descriptors: MW 622.64, ALogP 0.39, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3cncs3)C2)cc1
InChIKey: IOYUQIJOPGDCEJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 527.44, ALogP 6.24, HBA 6, HBD 1, PSA 83.89, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CC(C)C)C(=O)O)n2)cc1
InChIKey: DBJHDAUCEOBOBM-AWEZNQCLSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41740
Assay: Agonist activity at NPRC in rat small mesenteric arteries assessed as vasorelaxation by Organ bath assay
Measurement: EC50 = 22180 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.4, ALogP 2.48, HBA 7, HBD 4, PSA 129.13, QED 0.57
Compound (SMILES): Cc1cccc(C)c1C(C#N)c1nc(SC(C)C)[nH]c(=O)c1C
InChIKey: BAEHBCGBBOPQIS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 6587 nM (pChEMBL 5.179999828338623)
Descriptors: MW 327.45, ALogP 3.85, HBA 4, HBD 1, PSA 69.54, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[nH]c(=O)c2nnn(-c4ccc(N5CCNCC5)c(C(F)(F)F)c4)c23)cn1
InChIKey: KJVNFEAOQGIOGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 521.5, ALogP 3.76, HBA 8, HBD 2, PSA 100.96, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: WOIPMRMTVUNZQC-VNUPBNHGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 774.96, ALogP 3.46, HBA 7, HBD 5, PSA 171.96, QED 0.1
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N(C)CCN(C)C
InChIKey: SHKYEIWKYAHKMJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 2799 nM (pChEMBL 5.550000190734863)
Descriptors: MW 654.6, ALogP 6.21, HBA 9, HBD 1, PSA 98.16, QED 0.18
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Sc3ccncc3)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: IZCWUNTZFOAFFW-VVGUWLOASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 20470 nM (pChEMBL 4.690000057220459)
Descriptors: MW 677.68, ALogP 2.17, HBA 16, HBD 0, PSA 189.15, QED 0.14
Compound (SMILES): CCn1cc(-c2cc(Cn3ccnc3)cc3c2CCN([C@@H](c2cc(OC)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1
InChIKey: IRXFPIASUFJVNS-AREMUKBSSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 550.59, ALogP 5.39, HBA 7, HBD 0, PSA 78.07, QED 0.29
Compound (SMILES): COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2csc(N3CCOCC3)n2)CC1
InChIKey: PUPJAMOHYJWOKK-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at full length N-terminal HA-tagged human ACKR3 expressed in HEK293S cells assessed as beta-arrestin 2 recruitment incubated for 60 mins by BRET assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 593.8, ALogP 3.39, HBA 10, HBD 1, PSA 86.3, QED 0.38
Compound (SMILES): Cc1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: UIAHCOHBWXFDIK-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 581.18, ALogP 9.12, HBA 5, HBD 1, PSA 64.94, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: SVEAIJTXNTWBCP-PXQJOHHUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 778.96, ALogP -5.15, HBA 14, HBD 14, PSA 372.09, QED 0.03
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCC#N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: WBDYMWZBMXNESN-NFTWJGKGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 2007.39
Compound (SMILES): CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(NC)nn23)c1
InChIKey: CFVGWOKKNFJXBH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 362.4, ALogP 1.59, HBA 8, HBD 2, PSA 102.03, QED 0.57
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@](C)(C(F)F)C(=N)N3)c2)cn1
InChIKey: YMJXPRAOJWHLBN-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.46, ALogP 2.11, HBA 7, HBD 3, PSA 134.13, QED 0.61