lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1COC2
InChIKey: OCRZEXONTRGXJJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant BRD4 BD2 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 686.75, ALogP 3.37, HBA 12, HBD 2, PSA 153.34, QED 0.19
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC1=O
InChIKey: MTFOEQYGYVFQPJ-IMAQRSJWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of sCy5-MT-I from human MC4R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): c1ccc(-c2ccc(OCCCN3CCCCCC3)cc2)cc1
InChIKey: JJLXJZNQOUHQQE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human FLAG-tagged histamine H4 receptor stably expressed in HEK293T cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): NC(=O)c1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: PQAJMNITAQGSCS-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 60 to 120 mins by HTRF assay
Measurement: IC50 = 594.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: HDGYSKKTWNREMX-VIFPVBQESA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 3 (unknown origin) assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.3, ALogP 2.31, HBA 5, HBD 1, PSA 68.18, QED 0.88
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)Cc1ccccc1
InChIKey: FRPGBGWSLAGPND-ZDLGFXPLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.48, ALogP 2.97, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc(C)c(F)c2)c(C(F)(F)F)c1
InChIKey: IZMCUINTVDMYCG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin) transfected in Escherichia coli BL21 (DE3) pLysS competent cells using pyridine-3-aldehyde as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 340.32, ALogP 5.4, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2c(F)cccc2-c2ccccc2)CC1
InChIKey: IEFITNQZMCGBTG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at PKA-tagged human dopamine D4 receptor transfected in HEK293T cells expressing (EA)-beta-arrestin and GRK2 assessed as beta-arrestin recruitment incubated for 3 hrs by chemiluminescence based PathHunter assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): CCOC(=O)NCc1cc2ccccc2n1C1CCN([C@H]2CC[C@@H](C(C)C)CC2)CC1
InChIKey: WMQOWAAURKEWQE-GRGXKFILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 425.62, ALogP 5.74, HBA 4, HBD 1, PSA 46.5, QED 0.64
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GQIQWHJELWBNLI-MBEDZMRZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Binding affinity to mouse MC3R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC(N)=O)c4)ccc32)cc1OC
InChIKey: SVJBHQPXESBDEQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using poly (Glu,Tyr) as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 448.48, ALogP 2.14, HBA 8, HBD 2, PSA 126.29, QED 0.43
Compound (SMILES): CNC(=O)c1nnc(NC(=O)N2CCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: SBJKITGOXSWAGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to wild-type partial length human recombinant JAK3 JH1 (unknown origin) (I781 to S1124 residues) expressed in mammalian expression system by competition binding assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 437.46, ALogP 1.62, HBA 9, HBD 3, PSA 139.19, QED 0.53
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccc(F)cc3)n2)cc1
InChIKey: QLWFPXXGZGCHFQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 410.41, ALogP 4.55, HBA 6, HBD 2, PSA 103.59, QED 0.5
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: RTXMIDTYQYABCP-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.58, ALogP 2.29, HBA 10, HBD 4, PSA 136.03, QED 0.36
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]ccc2c1
InChIKey: YDOQCMXWZVEJMN-WJDWOHSUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 2.92, HBA 3, HBD 3, PSA 69.28, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2)nc1
InChIKey: DOPLSTZDQOBCEK-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in SH-SY5Y cells measured for 25 mins in presence of capsaicin by fluorescence based microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): O=C1NC(Nc2ccc(N3CCOCC3)cc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RSZUVBZJZOQBPP-WQRHYEAKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 3.07, HBA 7, HBD 2, PSA 78.85, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-WTKZALBSSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence based assay
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): Cc1cnc(Nc2ccc(CNS(=O)(=O)C3CC3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: QQXYCADNNJNFHZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]-ATP based radiometric assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 426.55, ALogP 3.55, HBA 7, HBD 2, PSA 101.8, QED 0.57
Compound (SMILES): COc1ccc2c3c(oc2c1)CN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NO)cc1)CC3
InChIKey: KRBROHHVEWJNNM-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 485.54, ALogP 4.17, HBA 6, HBD 3, PSA 104.04, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc([N+](=O)[O-])cc3)C2)nc1
InChIKey: HGLYTFYXKZEQKR-GFCCVEGCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in SH-SY5Y cells measured for 25 mins in presence of capsaicin by fluorescence based microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NC(=O)c3ccc(C(=O)NO)cn3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: GAHFGWXJKNNMKS-WBVHZDCISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 620.61, ALogP 2.76, HBA 9, HBD 5, PSA 192.53, QED 0.2
Compound (SMILES): CCOC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
InChIKey: FQIYFTOVASBCBB-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3-mediated STAT5 phosphorylation in human whole blood incubated for 30 mins followed by IL-2 addition measured after 15 mins by flow cytometry
Measurement: IC50 = 10204 nM (pChEMBL 4.989999771118164)
Descriptors: MW 421.46, ALogP 3.18, HBA 8, HBD 3, PSA 128.46, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: MGJRUWHJBSOWPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Induction of ubiquitin proteasomal system dependent BLK degradation of BLK in human SU-DHL-6 cells by Western blot analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 582.59, ALogP 7.3, HBA 6, HBD 4, PSA 122.03, QED 0.15
Compound (SMILES): CC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AHVJTPYPUIHNLS-WLRLJWMZSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by addition of 9 times Km concentration of substrate in presence of 9 times Km concentration of SAM by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 481.94, ALogP 1.37, HBA 7, HBD 3, PSA 134.57, QED 0.37
Compound (SMILES): Cc1c(OCCN(C)CCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
InChIKey: WXZYOKABAPSHMB-UYPAYLBCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials [Sanguinetti et al., Nature, 2006, 440, 463-469.] and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 514.62, ALogP 4.74, HBA 5, HBD 2, PSA 81.69, QED 0.38
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCO)c4)ccc32)cc1OC
InChIKey: FCJGMZMSVIAAJU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using poly (Glu,Tyr) as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 435.48, ALogP 2.65, HBA 8, HBD 2, PSA 103.43, QED 0.44
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-VPHXBNOSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: NUKOYJOYLNOHQH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 20 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.25, ALogP 1.72, HBA 7, HBD 1, PSA 98.48, QED 0.78
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: AJXYOQYFSSSTMZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Activation of pGAL4 fused THRbeta LBD (unknown origin) transfected in HEK293 cells cotransfected with pG5-Luc and pRL-TK incubated for 24 hrs by Renilla/Firefly based dual-glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.37, ALogP 7.4, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIKey: MMXXEFWUHKQSJH-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in SH-SY5Y cells measured for 25 mins in presence of capsaicin by fluorescence based microplate reader analysis
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=S)Nc3ccc(S(N)(=O)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VSEAUONETIOWGP-CAKRBILKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 716.65
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]([Se]c2ccc(S(N)(=O)=O)cc2)O[C@H](CO)[C@H]1OC(C)=O
InChIKey: CODOYFSQOXGEKI-SFFUCWETSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 524.41
Compound (SMILES): COc1cc(Nc2nc(NCCCNC(=S)NCCC(=O)O)nc(Nc3ccccc3Cl)n2)cc(OC)c1
InChIKey: QESBWEAXMQUJOF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ at 800 uM by fluorescence based analysis
Measurement: IC50 = 4656 nM (pChEMBL 5.329999923706055)
Descriptors: MW 561.07, ALogP 3.77, HBA 10, HBD 6, PSA 154.58, QED 0.13
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(N4CCNCC4)cc3OC)c12
InChIKey: VNEZBJQEOUIBII-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.53, ALogP 2.09, HBA 9, HBD 3, PSA 106.15, QED 0.48
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc21
InChIKey: SLKHMZQUNIHINK-WSVATBPTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): CN1CCCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: RVSPPVBZRQFLQY-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 341.44, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.82
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: KBMQGIPVJGXLOU-SOFYXZRVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 365.43, ALogP 2.8, HBA 5, HBD 2, PSA 71.95, QED 0.79
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(cnn4CCN(C)C)c3)ncc2Cl)c2ccccc21
InChIKey: YLLTWXHBMGFCTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR LTCb mutant (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 524.05, ALogP 4.6, HBA 9, HBD 1, PSA 97.94, QED 0.32
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccccc2Cl)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ONFHWJUGRMUDHQ-ZVBGSRNCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant by stopped flow kinetic assay
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 418.87, ALogP 1.52, HBA 7, HBD 3, PSA 145.46, QED 0.42
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(C(=O)N2CCCC2)cn(C)c1=O
InChIKey: HDESYZHTQAEDLX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of YFP tagged human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr measured after 24 hrs by calcium 2+ flux assay (Rvb = 91.1 pM )
Measurement: EC50 = 0.0307 nM (pChEMBL 10.510000228881836)
Descriptors: MW 369.42, ALogP 1.95, HBA 5, HBD 1, PSA 80.64, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccccc3F)C2)nc1
InChIKey: KLQZWEYDBHOBOL-LLVKDONJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in SH-SY5Y cells measured for 25 mins in presence of capsaicin by fluorescence based microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: MJRANCWIWRLEJM-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3-mediated STAT5 phosphorylation in human whole blood incubated for 30 mins followed by IL-2 addition measured after 15 mins by flow cytometry
Measurement: IC50 = 10289 nM (pChEMBL 4.989999771118164)
Descriptors: MW 411.85, ALogP 3.89, HBA 7, HBD 3, PSA 119.23, QED 0.5
Compound (SMILES): CCOc1cc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)ccc1C(=O)NO
InChIKey: JZTMEOJBADVKCP-UPLOIYFPSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant full-length human HDAC7 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 501.63, ALogP 5.15, HBA 5, HBD 3, PSA 92.59, QED 0.29
Compound (SMILES): FC(F)Oc1cc(-n2cc(COc3ncccn3)nn2)ccc1Cl
InChIKey: XADXLHOSTVLLIE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.72, ALogP 2.89, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC1=O
InChIKey: MTFOEQYGYVFQPJ-IMAQRSJWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of sCy5-MT-I from human MC5R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): c1ccc(-c2ccc(OCCCN3CCCCCC3)cc2)cc1
InChIKey: JJLXJZNQOUHQQE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of recombinant human histamine H3 receptor stably expressed in HEK293 cells assessed as increase in cAMP accumulation in presence of forskolin incubated for 30 mins by TR-FRET LANCE assay
Measurement: IC50 = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 309.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: HDGYSKKTWNREMX-VIFPVBQESA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 4 (unknown origin) assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 244.3, ALogP 2.31, HBA 5, HBD 1, PSA 68.18, QED 0.88
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)Cc1ccccc1
InChIKey: FRPGBGWSLAGPND-ZDLGFXPLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.48, ALogP 2.97, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GQIQWHJELWBNLI-MBEDZMRZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC(N)=O)c4)ccc32)cc1OC
InChIKey: SVJBHQPXESBDEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LynA using poly (Glu,Tyr) as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.48, ALogP 2.14, HBA 8, HBD 2, PSA 126.29, QED 0.43
Compound (SMILES): CNC(=O)c1nnc(NC(=O)N2CCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: SBJKITGOXSWAGF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 in human KIT225 cells assessed as reduction of IFNalpha induced STAT1 phosphorylation by AlphaLISA assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 437.46, ALogP 1.62, HBA 9, HBD 3, PSA 139.19, QED 0.53
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccc(F)cc3)n2)cc1
InChIKey: QLWFPXXGZGCHFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 410.41, ALogP 4.55, HBA 6, HBD 2, PSA 103.59, QED 0.5
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: RTXMIDTYQYABCP-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.58, ALogP 2.29, HBA 10, HBD 4, PSA 136.03, QED 0.36
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]ccc2c1
InChIKey: YDOQCMXWZVEJMN-WJDWOHSUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 2.92, HBA 3, HBD 3, PSA 69.28, QED 0.75
Compound (SMILES): O=C1NC(Nc2ccc(N3CCOCC3)cc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RSZUVBZJZOQBPP-WQRHYEAKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 3.07, HBA 7, HBD 2, PSA 78.85, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-WTKZALBSSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in vascular cell adhesion molecule 1-induced cell adhesion coated wells by fluorescence based assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): Cc1cnc(Nc2ccc(CNS(=O)(=O)C3CC3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: QQXYCADNNJNFHZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]-ATP based radiometric assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 426.55, ALogP 3.55, HBA 7, HBD 2, PSA 101.8, QED 0.57
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NC(=O)c3ccc(C(=O)NO)cn3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: GAHFGWXJKNNMKS-WBVHZDCISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 620.61, ALogP 2.76, HBA 9, HBD 5, PSA 192.53, QED 0.2
Compound (SMILES): CC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AHVJTPYPUIHNLS-WLRLJWMZSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by addition of 9 times Km concentration of substrate in presence of 9 times Km concentration of SAM by fluorescence-based SAHH-coupled assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 481.94, ALogP 1.37, HBA 7, HBD 3, PSA 134.57, QED 0.37
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCO)c4)ccc32)cc1OC
InChIKey: FCJGMZMSVIAAJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LynA using poly (Glu,Tyr) as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 435.48, ALogP 2.65, HBA 8, HBD 2, PSA 103.43, QED 0.44
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-VPHXBNOSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: NUKOYJOYLNOHQH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.25, ALogP 1.72, HBA 7, HBD 1, PSA 98.48, QED 0.78
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: AJXYOQYFSSSTMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at pBIND-PPARalpha (unknown origin) transfected in HepG2 cells incubated for 18 hrs by renilla/firefly based dual-glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.37, ALogP 7.4, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): COc1cc(Nc2nc(NCCCNC(=S)NCCC(=O)O)nc(Nc3ccccc3Cl)n2)cc(OC)c1
InChIKey: QESBWEAXMQUJOF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Competitive inhibition of human recombinant SIRT5 (34 to 269 residues) incubated for 2 hrs in presence of 11 uM of fluorogenic substrate Ac-Leu-Gly-Ser-Lys (Su)-AMC by fluorescence based analysis
Measurement: IC50 = 7927 nM (pChEMBL 5.099999904632568)
Descriptors: MW 561.07, ALogP 3.77, HBA 10, HBD 6, PSA 154.58, QED 0.13
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(N4CCNCC4)cc3OC)c12
InChIKey: VNEZBJQEOUIBII-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.53, ALogP 2.09, HBA 9, HBD 3, PSA 106.15, QED 0.48
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc21
InChIKey: SLKHMZQUNIHINK-WSVATBPTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): CN1CCCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: RVSPPVBZRQFLQY-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 341.44, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.82
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: KBMQGIPVJGXLOU-SOFYXZRVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.43, ALogP 2.8, HBA 5, HBD 2, PSA 71.95, QED 0.79
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(C(=O)N2CCCC2)cn(C)c1=O
InChIKey: HDESYZHTQAEDLX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Positive allosteric modulation of YFP tagged human Y5 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr measured after 24 hrs by calcium 2+ flux assay (Rvb = 2.43 nM )
Measurement: EC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 369.42, ALogP 1.95, HBA 5, HBD 1, PSA 80.64, QED 0.87
Compound (SMILES): CCOc1cc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)ccc1C(=O)NO
InChIKey: JZTMEOJBADVKCP-UPLOIYFPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full-length human HDAC8 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 5.15, HBA 5, HBD 3, PSA 92.59, QED 0.29
Compound (SMILES): FC(F)Oc1cc(-n2cc(COc3ncccn3)nn2)ccc1Cl
InChIKey: XADXLHOSTVLLIE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.72, ALogP 2.89, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: HDGYSKKTWNREMX-VIFPVBQESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 244.3, ALogP 2.31, HBA 5, HBD 1, PSA 68.18, QED 0.88
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)Cc1ccccc1
InChIKey: FRPGBGWSLAGPND-ZDLGFXPLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 392.48, ALogP 2.97, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GQIQWHJELWBNLI-MBEDZMRZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Binding affinity to mouse MC4R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC(N)=O)c4)ccc32)cc1OC
InChIKey: SVJBHQPXESBDEQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbetaR2 (unknown origin) autophosphorylation incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.48, ALogP 2.14, HBA 8, HBD 2, PSA 126.29, QED 0.43
Compound (SMILES): CNC(=O)c1nnc(NC(=O)N2CCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: SBJKITGOXSWAGF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 phosphorylation in human TF-1 cells by AlphaLISA assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 437.46, ALogP 1.62, HBA 9, HBD 3, PSA 139.19, QED 0.53
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccc(F)cc3)n2)cc1
InChIKey: QLWFPXXGZGCHFQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2A1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.41, ALogP 4.55, HBA 6, HBD 2, PSA 103.59, QED 0.5
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: RTXMIDTYQYABCP-KRWDZBQOSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.58, ALogP 2.29, HBA 10, HBD 4, PSA 136.03, QED 0.36
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]ccc2c1
InChIKey: YDOQCMXWZVEJMN-WJDWOHSUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 2.92, HBA 3, HBD 3, PSA 69.28, QED 0.75
Compound (SMILES): O=C1NC(Nc2ccc(N3CCOCC3)cc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RSZUVBZJZOQBPP-WQRHYEAKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 3.07, HBA 7, HBD 2, PSA 78.85, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-WTKZALBSSA-N
Target: Integrin alpha4/beta7 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Binding affinity to alpha4beta7 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in mucosal vascular add-ressin cell adhesion molecule 1 coated wells by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCO)c4)ccc32)cc1OC
InChIKey: FCJGMZMSVIAAJU-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbetaR2 (unknown origin) autophosphorylation incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.48, ALogP 2.65, HBA 8, HBD 2, PSA 103.43, QED 0.44
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-VPHXBNOSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: NUKOYJOYLNOHQH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.25, ALogP 1.72, HBA 7, HBD 1, PSA 98.48, QED 0.78
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: AJXYOQYFSSSTMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) transfected in HEK293 cells incubated for 18 hrs by renilla/firefly based dual-glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.37, ALogP 7.4, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): COc1cc(Nc2nc(NCCCNC(=S)NCCC(=O)O)nc(Nc3ccccc3Cl)n2)cc(OC)c1
InChIKey: QESBWEAXMQUJOF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Competitive inhibition of human recombinant SIRT5 (34 to 269 residues) incubated for 2 hrs in presence of 33 uM of fluorogenic substrate Ac-Leu-Gly-Ser-Lys (Su)-AMC by fluorescence based analysis
Measurement: IC50 = 14330 nM (pChEMBL 4.840000152587891)
Descriptors: MW 561.07, ALogP 3.77, HBA 10, HBD 6, PSA 154.58, QED 0.13
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(N4CCNCC4)cc3OC)c12
InChIKey: VNEZBJQEOUIBII-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with compound followed by substrate addition at 5 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.53, ALogP 2.09, HBA 9, HBD 3, PSA 106.15, QED 0.48
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc21
InChIKey: SLKHMZQUNIHINK-WSVATBPTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): CN1CCCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: RVSPPVBZRQFLQY-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 4756 nM (pChEMBL 5.320000171661377)
Descriptors: MW 341.44, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.82
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: KBMQGIPVJGXLOU-SOFYXZRVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 365.43, ALogP 2.8, HBA 5, HBD 2, PSA 71.95, QED 0.79
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(C(=O)N2CCCC2)cn(C)c1=O
InChIKey: HDESYZHTQAEDLX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q61041
Assay: Positive allosteric modulation of mouse Y4 receptor transfected with COS-7 cells assessed as activation of G-protein signaling measured after 24 hrs by calcium 2+ flux assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 369.42, ALogP 1.95, HBA 5, HBD 1, PSA 80.64, QED 0.87
Compound (SMILES): CCOc1cc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)ccc1C(=O)NO
InChIKey: JZTMEOJBADVKCP-UPLOIYFPSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant full-length human HDAC9 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 5.15, HBA 5, HBD 3, PSA 92.59, QED 0.29
Compound (SMILES): FC(F)Oc1cc(-n2cc(COc3ncccn3)nn2)ccc1Cl
InChIKey: XADXLHOSTVLLIE-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.72, ALogP 2.89, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: HDGYSKKTWNREMX-VIFPVBQESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin) by cellular reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.3, ALogP 2.31, HBA 5, HBD 1, PSA 68.18, QED 0.88
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)Cc1ccccc1
InChIKey: FRPGBGWSLAGPND-ZDLGFXPLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.48, ALogP 2.97, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GQIQWHJELWBNLI-MBEDZMRZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Antagonist activity at mouse MC5R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03