lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCS(=O)(=O)NC(=O)c1ccc(CSCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: MKXMABKUVSOEJF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 481.68, ALogP 6.43, HBA 4, HBD 1, PSA 63.24, QED 0.3
Compound (SMILES): O=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CCC2)n1-c1ccccc1
InChIKey: UDSRXNFTFHNQAG-IBGZPJMESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 457.93, ALogP 4.66, HBA 7, HBD 2, PSA 101.38, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC1=O
InChIKey: OCANZAHOPBVTOI-GVUKCBQMSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of carboxypeptidase B in porcine pancreas using hippuryl-L-Arg as substrate preincubated with substrate for 2 mins followed by enzyme addition and measured after 5 mins by colorimetric method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 639.8, ALogP -0.42, HBA 7, HBD 9, PSA 247.94, QED 0.08
Compound (SMILES): Cc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: DZSVIKVOAPBNLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CN)nn(-c3ccccc3)c21
InChIKey: QEHZKPQZGREGTJ-ZCYQVOJMSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to DCN1 in human HCC95 cells assessed as increase in thermal stability measured after 1 hr by CETSA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 551.54, ALogP 4.79, HBA 5, HBD 2, PSA 93.25, QED 0.34
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCc3cn(CCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)c2)n1
InChIKey: SVLFYFARCDFEET-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 923, ALogP 3.97, HBA 16, HBD 4, PSA 261.82, QED 0.06
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1CC
InChIKey: NGXMDBDZFFSVJS-LBAQZLPGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.77, ALogP 7.65, HBA 6, HBD 2, PSA 80.32, QED 0.17
Compound (SMILES): CC(C)CCn1c(CN2C(=O)C3(CCOCC3)c3ccccc32)nc2cc(CN)ccc21
InChIKey: FKHDREWMQRFOCG-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus fusion protein
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 432.57, ALogP 4.14, HBA 5, HBD 1, PSA 73.38, QED 0.64
Compound (SMILES): NC(=O)c1ccc2c(c1)cc(Br)c1ccnc(N)c12
InChIKey: OHHWUWXPWKJQHC-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 316.16, ALogP 2.83, HBA 3, HBD 2, PSA 82, QED 0.68
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(F)cc1)CC2
InChIKey: QMHQSKUJOYRTHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 420.48, ALogP 4.03, HBA 4, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): COc1c(-c2ccc(F)cc2)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: RWLHPMCYJAWIQT-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 483.49, ALogP 5.22, HBA 4, HBD 2, PSA 92.7, QED 0.38
Compound (SMILES): O=[N+]([O-])C1=Cc2ccccc2OC1C(F)(F)F
InChIKey: BGTJUOYBNMSGRC-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 245.16, ALogP 2.63, HBA 3, HBD 0, PSA 52.37, QED 0.56
Compound (SMILES): Cn1c(Cl)cnc1CNc1ccc2sncc2c1
InChIKey: CSSDJSDSVXAGMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK cells assessed as increase in menthol-induced intracellular calcium level incubated for 2 hrs by FLIPR assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.77, ALogP 3.3, HBA 5, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): CN1CCCC(CN(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(=O)C(C)(C)C)C1
InChIKey: HHYJHSZGPYLRGF-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.65, ALogP 3.23, HBA 5, HBD 2, PSA 94.64, QED 0.65
Compound (SMILES): O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCCC(OCC4CC4(F)F)C3)CC2)s1
InChIKey: YAJMPZFDYPOFQB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of human alpha 2C adrenergic receptor expressed in CHO-K1 cells coexpressing Gaq and aequorin assessed as suppression of noradrenaline-induced intracellular calcium release by bioluminescence assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 527.59, ALogP 3.85, HBA 7, HBD 1, PSA 70.59, QED 0.53
Compound (SMILES): CC(=O)N1CCC(N2C[C@H]3C[C@@H](C2)c2ccc(-c4ccccc4CN4CCOCC4)c(=O)n2C3)CC1
InChIKey: WLGRGOGJTIXJGZ-VWNXMTODSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 490.65, ALogP 2.78, HBA 6, HBD 0, PSA 58.02, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)N(C)C)c1
InChIKey: FQUUOXSYZPUEQY-HXUWFJFHSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.45, ALogP 3.29, HBA 5, HBD 3, PSA 108.55, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)CC1
InChIKey: VXCZVPTVGMPYKY-RTBFYXABSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1107.35
Compound (SMILES): O=C(c1ncc(CN[C@H]2CC[C@H](O)CC2)s1)N1CCc2c(-c3ccc4c(c3)OCCO4)cccc21
InChIKey: QAVJFPQRDHPWOR-WGSAOQKQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 491.61, ALogP 4.18, HBA 7, HBD 2, PSA 83.92, QED 0.56
Compound (SMILES): CCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C(C#N)=C/C(C)C)n(N)c3C(N)=O)cc2)c1
InChIKey: WVJYWIJSDFPZNN-DWFNGTSHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.73, HBA 8, HBD 3, PSA 173.02, QED 0.22
Compound (SMILES): CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(NCCN(C)C)ncnc5c4)n3)ccc2nn1C
InChIKey: DJJBKVQCCJJIJG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 481.61, ALogP 4.81, HBA 9, HBD 2, PSA 96.68, QED 0.33
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cncnc3)ncc2Cl)c1
InChIKey: FHUDSNATRGHUNK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.73, ALogP 4.43, HBA 6, HBD 2, PSA 75.62, QED 0.71
Compound (SMILES): CNCCC(Oc1ccc(Br)cc1F)c1ccccc1
InChIKey: MBTJJWSIMJSKNY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 338.22, ALogP 4.32, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(OCC7CCC7)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JQOIORAHDPZIRN-ULPHGGBCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 646.87, ALogP 7.88, HBA 6, HBD 1, PSA 52.19, QED 0.23
Compound (SMILES): O=C1NC(=O)C(c2ccccc2C(F)(F)F)=C1Nc1ccc(O)cc1
InChIKey: IFMZEAZJVSSENT-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 348.28, ALogP 2.89, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): COC1CN2CCCC2(COc2nc(N3CC4CCC(C3)N4)c3cnc(-c4cc(O)cc5cccc(F)c45)c(F)c3n2)C1
InChIKey: VUFBWSIWWODTQL-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Displacement of Cy5-labelled tracer from biotinylated GDP-loaded human recombinant KRAS G12D mutant (1 to 169 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 588.66, ALogP 4.4, HBA 9, HBD 2, PSA 95.87, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C5CCN(C)CC5)c4)c(=O)n3c2)c1
InChIKey: OCYXIJKRMKMQSO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 545.69, ALogP 3.98, HBA 10, HBD 1, PSA 89.16, QED 0.32
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCN)CC(=O)N[C@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: JMHILDAQYOLBRH-VBRUPBHWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1917.17
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(SC)cc2)ccc1O
InChIKey: WZEUJSSCFIUAIH-YCRREMRBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.38, ALogP 4.02, HBA 4, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(C(=O)c3ccccc3)cc2)C(=O)NC1=O
InChIKey: CXBAABOAUNPLDL-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 398.42, ALogP 3.41, HBA 5, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): c1cnn2ncc(-c3ccnc(N4CCC4)n3)c2c1
InChIKey: KZTXRQUTGGIOAU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 252.28, ALogP 1.4, HBA 6, HBD 0, PSA 59.21, QED 0.69
Compound (SMILES): CNC(=O)c1cccc2nc(-c3c[nH]c4c(F)c(F)c(F)cc34)ccc12
InChIKey: YAWGMTHYGMERCM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.32, ALogP 4.16, HBA 2, HBD 2, PSA 57.78, QED 0.53
Compound (SMILES): CNC(=O)CCc1ccncc1-c1ccc2ccccc2c1
InChIKey: PXSGYNYFXCHNNR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 290.37, ALogP 3.58, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1CN1CCc2cc(O)c(O)cc2C1)c1cccc(Br)c1
InChIKey: PTUSEMHIKWRSIP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 467.36, ALogP 4.35, HBA 4, HBD 3, PSA 72.8, QED 0.49
Compound (SMILES): O=C(Nc1cccc2[nH]c(=S)oc12)c1ccccc1
InChIKey: LPYASVGPPZDENF-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 129000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 270.31, ALogP 3.74, HBA 3, HBD 2, PSA 58.03, QED 0.7
Compound (SMILES): COc1cc(F)cc(-c2cncc(-c3nc4cc(F)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: CDLHGKHGVXITIC-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 435.48, ALogP 4.51, HBA 5, HBD 2, PSA 80.06, QED 0.49
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccc(Br)cc1
InChIKey: SJEJWKDCZAYCBI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 439.38, ALogP 3.1, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCC(=O)N2CCOCC2)cc1
InChIKey: YJSHDXFQMXLYJD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 449.55, ALogP 5.02, HBA 5, HBD 0, PSA 68.98, QED 0.32
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncc[nH]3)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIKey: JBGXFEAIMRYJHS-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING (139 to 379 residues) expressed in THP1-Blue ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 872.99, ALogP 3.64, HBA 14, HBD 4, PSA 238.64, QED 0.08
Compound (SMILES): C=CCOCC(O)C[Se]CC(O)CSc1ccc(S(N)(=O)=O)cc1
InChIKey: RHZDWPRIFIBLMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 440.45
Compound (SMILES): Oc1cc(N2CCc3c(nc(OCC4(CN5CC[C@@H](F)C5)CC4)nc3N3CC4CCC(C3)N4)C2)c2c(I)cccc2c1
InChIKey: XVGBGHJWRZJRRU-DDRJZQQSSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant his-tagged KRAS G12D mutant (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of GDP-GTP exchange rate in presence of recombinant SOS1/GMPPNP incubated for 1 hr by BODIPY fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 684.6, ALogP 4.65, HBA 8, HBD 2, PSA 76.99, QED 0.35
Compound (SMILES): Cc1nc(-c2ccc(C#N)cc2)n(O)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: QVUXWGLHLRMJAP-QHCPKHFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 509.52, ALogP 3.65, HBA 7, HBD 4, PSA 157.34, QED 0.26
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOCc1ccc(Br)cc1
InChIKey: RWSFGKKNXBSXNE-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 340.18, ALogP 3.08, HBA 5, HBD 0, PSA 70.19, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3cc(Nc4cccc(N5CCOCC5)c4)ncn3)cc2)CC1
InChIKey: VEIXPRMIZQMZSX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 312.61 nM (pChEMBL 6.5)
Descriptors: MW 568.61, ALogP 5.35, HBA 8, HBD 3, PSA 117.71, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)c(F)c2)cc1OC
InChIKey: WSKYULVCLNJROE-CALCHBBNSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 373.45, ALogP 4.66, HBA 5, HBD 0, PSA 40.05, QED 0.52
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cnc(F)c(Cl)c2)ccn1
InChIKey: BZYPLWIDQXQVOX-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 382.83, ALogP 3.65, HBA 4, HBD 1, PSA 72.11, QED 0.7
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)c2cnc3ccc(-c4cnn(C)c4)cn23)cc1
InChIKey: OWZZQKRPOBCXDR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.46, ALogP 3.45, HBA 6, HBD 1, PSA 73.45, QED 0.55
Compound (SMILES): COc1ccc(/C(C)=N\OCC(O)CN2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: VWBLEXJSJJEVDU-MOHJPFBDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of C-terminal 6His-tagged human PDE4D catalytic domain (244 to 578 residues) expressed in Escherichia coli BL21(DE3) pLysS cells assessed as reduction in 5'-AMP formation using cAMP as substrate by NADPH-coupled assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 420.55, ALogP 3.23, HBA 7, HBD 1, PSA 72.75, QED 0.49
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIKey: FSNRTXIQLFBFDM-SZAHLOSFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 520.72, ALogP 6.21, HBA 3, HBD 3, PSA 61.36, QED 0.2
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1ccnc(C)c1
InChIKey: MQQOMKBMLHBDFG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 361.42, ALogP 2.4, HBA 6, HBD 1, PSA 90.41, QED 0.88
Compound (SMILES): O=C(O)c1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1
InChIKey: ATJLUHLWEHKPGY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate by ELISA
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 343.3, ALogP 1.26, HBA 8, HBD 2, PSA 127.68, QED 0.68
Compound (SMILES): O=c1c(Cc2cccs2)n[nH]c(=S)n1/N=C/c1cc2ccccc2nc1O
InChIKey: HNZHBWHAUZPJJG-VXLYETTFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 395.47, ALogP 3.09, HBA 8, HBD 2, PSA 96.16, QED 0.41
Compound (SMILES): O=C1c2cc(Cl)ccc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: BODKZKXTTLFUIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 4513 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): FC(F)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: ADAJUAOGFYMETI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.69, ALogP 5.88, HBA 1, HBD 0, PSA 9.23, QED 0.63
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4C)c(=O)n3c2)c1
InChIKey: WEYNYOMHERTDRR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 476.58, ALogP 3.56, HBA 9, HBD 1, PSA 85.92, QED 0.4
Compound (SMILES): COc1cccc(S(=O)(=O)NC(=O)C(C)(C)Oc2cccc(N3CCCC(C(=O)N(Cc4ccc(-c5cccs5)cc4)C4CC4)C3)c2)c1
InChIKey: CIYWDPWPTADONG-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 687.88, ALogP 6.49, HBA 8, HBD 1, PSA 105.25, QED 0.18
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2COC[C@H]1C[C@@H](Oc1cnccn1)C2
InChIKey: FQKFUWLOCPJTHO-BTTYYORXSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 379.44, ALogP 0.82, HBA 7, HBD 1, PSA 110.3, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2ccncc2)cc1
InChIKey: NHIMNZWWVOQICE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.34, ALogP 2.83, HBA 4, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3n2)cc1)N1CCNCC1
InChIKey: HFTAYZLGTCEXAY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 428.47, ALogP 3.62, HBA 6, HBD 2, PSA 83.04, QED 0.52
Compound (SMILES): CCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QKDLMWZHWDLIHJ-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.91, ALogP 4.66, HBA 7, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@H](O)C2)cc(Cc2ccccc2)n1
InChIKey: FQRNJZDJWMGBEX-WKILWMFISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.4, ALogP 1.29, HBA 4, HBD 3, PSA 91.32, QED 0.77
Compound (SMILES): CCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C(C#N)=C/C4CC4)n(N)c3C(N)=O)cc2)c1
InChIKey: AZLWANHYRBMCMQ-DWFNGTSHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.64, ALogP 3.49, HBA 8, HBD 3, PSA 173.02, QED 0.22
Compound (SMILES): O=C(O)c1cccc(COc2ccc(OC(F)(F)F)cc2Cl)n1
InChIKey: ZJBFKQAWRDEQAF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 347.68, ALogP 3.91, HBA 4, HBD 1, PSA 68.65, QED 0.89
Compound (SMILES): CC(C)Oc1ccc(-c2nccc(O)n2)cc1C#N
InChIKey: PTAXCQAYVHJLPB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 255.28, ALogP 2.51, HBA 5, HBD 1, PSA 79.03, QED 0.91
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIKey: RZBQZKAZIZWIRZ-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING (139 to 379 residues) expressed in THP1-Blue ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 873.98, ALogP 3.03, HBA 15, HBD 4, PSA 251.53, QED 0.08
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(C)cccc3C)n1)CN(C)CC2
InChIKey: QSIKJIDMVQPFOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.53, ALogP 3.68, HBA 7, HBD 3, PSA 105.4, QED 0.55
Compound (SMILES): Cc1c(-c2nc3c(-c4ccc5c(c4)CCC[C@H]5NC(=O)c4nc(C(C)(C)C)no4)ccnc3[nH]2)cnn1C1CCOCC1
InChIKey: IWJJKWNPIYKQNB-RUZDIDTESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 580.69, ALogP 5.64, HBA 9, HBD 2, PSA 136.64, QED 0.27
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4Cc5ccn(CCCO)c5C4=O)c(F)c3)cccc2n1
InChIKey: SRUXFSOYTYSNAV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 436.46, ALogP 3.86, HBA 5, HBD 1, PSA 63.29, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(C)c2C)c1
InChIKey: HCUAPUXZDWBUPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 429.55, ALogP 2.4, HBA 7, HBD 3, PSA 123.13, QED 0.55
Compound (SMILES): Cc1ccc(C)n1-c1ccsc1C(=O)O
InChIKey: ISEFROSMDUZELK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 221.28, ALogP 2.85, HBA 3, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): O=C(c1nccs1)N1CC[C@@H](Nc2nccc(-n3cc(C4CC4)nc3-c3ccccc3)n2)C1
InChIKey: WMOACOPVFVMARL-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as a substrate by LC/MS/MS analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 457.56, ALogP 3.99, HBA 8, HBD 1, PSA 88.83, QED 0.47
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIKey: SLDPJSSOJWLRRP-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-loaded His-tagged KRAS G12C mutant (2 to 182 residues) (unknown origin) assessed as inhibition of SOS1-catalyzed nucleotide exchange preincubated for 1 hr followed by SOS1 addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 571.06, ALogP 5.38, HBA 7, HBD 0, PSA 95.12, QED 0.3
Compound (SMILES): C[C@@H]1OC[C@@](O)(NC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H]1O
InChIKey: OBUUTXDXOMKCJI-CXSMTQNASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.36, ALogP -2.11, HBA 7, HBD 5, PSA 159.18, QED 0.39
Compound (SMILES): Cc1ccc(-c2cn(CCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)cc1
InChIKey: NYUCDBAHTJBQSP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 497.59, ALogP 8.21, HBA 3, HBD 1, PSA 51.46, QED 0.24
Compound (SMILES): COCCOc1cc2ncnc(Sc3ccc(C)cc3)c2cc1OCCOC
InChIKey: HOJFTZHMMDTMPP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.5, ALogP 4.14, HBA 7, HBD 0, PSA 62.7, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XNRQRGITNMKWKU-XRYFJGBWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1615.91
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(Cl)c(F)c1
InChIKey: IWTFRLHOMONHCF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 460.26, ALogP 5.76, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): Cc1ccc(CN2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)cc1
InChIKey: ZCDYIXTZSZFBSI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.54, ALogP 4.2, HBA 7, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCc2c(C)nc3n(c2=O)CCCC3)c1O
InChIKey: WEFCQLWBBLEXDK-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 503.04, ALogP 3.25, HBA 7, HBD 2, PSA 96.69, QED 0.57
Compound (SMILES): O=C(O)CCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIKey: YVFANLMJPQRPPF-IQRFUGTFSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 423.42, ALogP -0.45, HBA 10, HBD 5, PSA 167.39, QED 0.33
Compound (SMILES): CC(/C=N/Nc1ccc(S(=O)(=O)/N=C/C(C)=C/c2ccccc2)cc1)=C\c1ccccc1
InChIKey: NVBCYDGOABSMGL-YMAQYZRWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin) expressed in human LNCaP cells assessed as suppression of pioglitazone-induced PPAR response element driven firefly luciferase activity measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 443.57, ALogP 6.05, HBA 4, HBD 1, PSA 70.89, QED 0.34
Compound (SMILES): CNC(=O)[C@H]1CC[C@@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1
InChIKey: OHXBXTJEURVRSV-AKAXFMLLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 432.45, ALogP 3.7, HBA 6, HBD 3, PSA 102.73, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIKey: AWYGNLMJWIHGLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 1700.6 nM (pChEMBL 5.769999980926514)
Descriptors: MW 460.46, ALogP 2.57, HBA 7, HBD 3, PSA 123.41, QED 0.5
Compound (SMILES): Cc1ccc2nc3c(c(N)c2c1)CCCC3.Cl
InChIKey: YZRIGVPNZAZYBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COc1cc2c(nc1NC(=O)c1ccc(C(C)(C)C)cn1)CCCCC2
InChIKey: YDJAJSDAOMTKSR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant full length C-terminal MYC/DDk-tagged DHODH using decylubiquinone as substrate measured for 1 hr by DCIP absorbance assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.47, ALogP 4.3, HBA 4, HBD 1, PSA 64.11, QED 0.84
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccon3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: UOQJWFNJZDIFLY-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 476.41, ALogP 5.97, HBA 6, HBD 1, PSA 94.04, QED 0.34
Compound (SMILES): Cc1cn(C2CCN(Cc3cc(Oc4cc(Cl)cc(Cl)c4)ccn3)CC2)c(=O)[nH]c1=O
InChIKey: OHRZNIZCKBWPCU-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.35, ALogP 4.18, HBA 6, HBD 1, PSA 80.22, QED 0.62
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4cc(Cl)cc(Cl)c4)c3)CC2)c(=O)[nH]c1=O
InChIKey: CAJAIKQLVPYCOI-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 460.36, ALogP 4.78, HBA 5, HBD 1, PSA 67.33, QED 0.6
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: NHNGIHXOKMSFOD-QNXSJEMLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 778.95, ALogP 4.75, HBA 6, HBD 6, PSA 185.51, QED 0.07
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C(F)(F)F)s1
InChIKey: DUNQXJMGVWJHTJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 491.54, ALogP 4.38, HBA 8, HBD 2, PSA 86.28, QED 0.55
Compound (SMILES): O=c1oc2ccccc2c(=O)n1CCCCN1CCN(c2ccccc2)CC1
InChIKey: TVRXUWHEFKNYAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 379.46, ALogP 2.56, HBA 6, HBD 0, PSA 58.69, QED 0.62
Compound (SMILES): COCCNC(=O)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1
InChIKey: XTFFMIPOKWLBRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.92, ALogP 5, HBA 6, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NC[C@H]3CNCCO3)n2)cn1
InChIKey: MGQWGEIGXQSKLA-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccncc1
InChIKey: ANCBEPIARGEQAR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 496.38, ALogP 2.41, HBA 7, HBD 2, PSA 123.05, QED 0.49
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)C(c1ccccc1)c1ccccc1
InChIKey: NLAWXYMTUMBOBQ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 376.44, ALogP 4.48, HBA 5, HBD 3, PSA 82.45, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(Oc3ncnc4cc(N(C)C)ccc34)cc2)cc1OC
InChIKey: SIOBCSOMEJFXEU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 473.53, ALogP 4.83, HBA 7, HBD 2, PSA 97.84, QED 0.38
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4nc5cc(Cl)ccc5s4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: WJIGGXGRKMZGTA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 495, ALogP 5.94, HBA 7, HBD 0, PSA 70.42, QED 0.35
Compound (SMILES): CCN(C(=O)C1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: XBMNFMMJKHKNAA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 584.76, ALogP 5.27, HBA 5, HBD 2, PSA 94.74, QED 0.36
Compound (SMILES): CCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2F)c2ccccc2F)n3CC)n1
InChIKey: ILOZSKZWTJTARE-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of human recombinant ACSS2 incubated for 180 mins by AMP Glo assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 533.54, ALogP 3.89, HBA 9, HBD 2, PSA 119.98, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-c2ccncn2)cc1C1CCCC1
InChIKey: AGBHEXCDTREOQR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 268.32, ALogP 3.5, HBA 3, HBD 1, PSA 63.08, QED 0.92