lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)COC(=O)Nc2cccc(c2)CNC(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: BKXPNWHCZUBYGK-RUZDIDTESA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.58, ALogP 5.13, HBA 6, HBD 4, PSA 118.37, QED 0.31
Compound (SMILES): CN1Cc2cccc(c2)NC(=O)OCC(C)(C)c2ccc(cc2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIKey: OYBWJNOXCFNTBV-AREMUKBSSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 509.61, ALogP 5.47, HBA 6, HBD 3, PSA 109.58, QED 0.33
Compound (SMILES): COc1ccc(/C=C2/S/C(=N\c3nc4cc(-c5ccc(Cl)cc5)sc4s3)NC2=O)cc1
InChIKey: CLOUPUWMQBITON-VCHYOVAHSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Mixed type inhibition of human recombinant full length GST-tagged CDC25A transfected in Escherichia coli BL21-DE3 assessed as enzyme/inhibitor complex using 3-O-methylfluorescein phosphate as substrate at 5 uM incubated for 20 mins followed by substrate addition measured every 10 mins for 2 hrs by fluorimetric assay
Measurement: Ki = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 484.03, ALogP 6.58, HBA 7, HBD 1, PSA 63.58, QED 0.33
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: RGAZVGZUBCFHRJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His6/TEV fused-GST-tagged Flt3 (unknown origin) (H564 to S993 residues) using Axltide (CKKSRGDYMTMQJ-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 75 mins by RapidFire LC-MS analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 551.55, ALogP 6.35, HBA 6, HBD 2, PSA 93.94, QED 0.25
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Affinity On-target Cellular interaction (Quantitative chemical proteomics in Hs578t cells) EUB0000147b AXL
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1
InChIKey: AREYWCZYVPSHGS-NVMNQCDNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 438.51, ALogP 2.54, HBA 6, HBD 2, PSA 94.74, QED 0.7
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human partial length FLT3 D835Y mutant (Q580 to Y969 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1=O
InChIKey: AXKZYCSDBWHWOZ-NUPJQHTASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human nociceptin receptor expressed in HEK293 cells assessed as inhibition of OFQ/nociceptin-induced suppression of cAMP accumulation at 2 to 20 uM preincubated for 15 mins followed by OFQ/nociceptin addition by luciferase reporter gene assay
Measurement: Kd = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1575.85
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WBBBVZGQADABSU-VPUGGFGBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production preincubated for 15 mins followed by forskolin addition measured for 90 mins by luciferase reporter gene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 939.13, ALogP -2, HBA 12, HBD 16, PSA 407.97, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DBXXUNROIBQTKD-XFQSCKMHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human nociceptin receptor expressed in HEK293 cells assessed as inhibition of OFQ/nociceptin-induced suppression of cAMP accumulation at 2 to 20 uM preincubated for 15 mins followed by OFQ/nociceptin addition by luciferase reporter gene assay
Measurement: Kd = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1474.78
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1=O
InChIKey: SWIPQMATHCKNQK-NUPJQHTASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human nociceptin receptor expressed in HEK293 cells assessed as inhibition of OFQ/nociceptin-induced suppression of cAMP accumulation at 2 to 20 uM preincubated for 15 mins followed by OFQ/nociceptin addition by luciferase reporter gene assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1577.84
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: COJQNEGKUPBZCD-QEOWSWPTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human nociceptin receptor expressed in HEK293 cells assessed as inhibition of OFQ/nociceptin-induced suppression of cAMP accumulation at 2 to 20 uM preincubated for 15 mins followed by OFQ/nociceptin addition by luciferase reporter gene assay
Measurement: Kd = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 1603.9
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1cc(=O)c(O)c[nH]1)OCc1ccccc1
InChIKey: MNKUBDFRBLXMFB-IBGZPJMESA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) assessed as reduction in monophenolase activity
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 422.44, ALogP 2.66, HBA 6, HBD 3, PSA 117.72, QED 0.48
Compound (SMILES): Cc1ccc(OC2CCN(c3ncnc4ccc(F)cc34)CC2)cn1
InChIKey: SMYUEWYXIKCMEA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHOK1 cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 3.52, HBA 5, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)CCC(CN(C)C)C2(O)c1cccc(O)c1
InChIKey: HTAYRDXHIXFQRU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.52, ALogP 4.43, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): CSCC[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)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-RCYJLDELSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor by saphenous vein contraction assay
Measurement: EC50 = 0.1175 nM (pChEMBL 9.930000305175781)
Descriptors: MW 1533.83
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-HOTGVXAUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-CVEARBPZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CN/C(=N\C#N)NC[C@@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-NXEZZACHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-HZPDHXFCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Agonist activity at mouse SF-His6-tagged histamine H4 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated response incubated for 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C[C@H](COCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KITWVDOAAQWOFA-IAPPQJPRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Cbz-Leu-Arg-AMC as substrate incubated for 30 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 645.51, ALogP 3.75, HBA 8, HBD 3, PSA 159.23, QED 0.19
Compound (SMILES): N#C[C@H](Cc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XIVUPFVOZFGDGY-AHWVRZQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Cbz-Leu-Arg-AMC as substrate incubated for 30 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 601.46, ALogP 3.38, HBA 7, HBD 3, PSA 150, QED 0.24
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(C)=O)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: RVMLNNCKNCFOFH-UHFFFAOYSA-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 554.62, ALogP 4.91, HBA 6, HBD 3, PSA 89.6, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cn1
InChIKey: ZJWPYYIRORJZPQ-UHFFFAOYSA-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 526.56, ALogP 4.18, HBA 6, HBD 4, PSA 98.39, QED 0.35
Compound (SMILES): O=C(CNc1ccc(-c2ccc(NC(=O)C3CC3)nc2)cc1)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIKey: FCCJIRJUDAWXRO-UHFFFAOYSA-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 552.6, ALogP 4.57, HBA 6, HBD 4, PSA 98.39, QED 0.31
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 in human HeLa cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): Cc1noc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)n1
InChIKey: CIUYUJJQZDDGTM-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of 10 Hz stimulated Nav1.1 (unknown origin) by manual patch clamp method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 391.31, ALogP 2.8, HBA 8, HBD 0, PSA 87.45, QED 0.53
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: FEVBKJITJDHASC-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of 10 Hz stimulated Nav1.1 (unknown origin) by manual patch clamp method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.22, ALogP 4.31, HBA 4, HBD 0, PSA 39.42, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(F)cccc3F)c2)NC(=O)N1
InChIKey: YJQKIQOVJOGHMP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Assays for Inhibition of ROCK: Rho-associated coiled-coil kinase (ROCK) assays were performed with the ADP-Glo system using 0.1 μg ROCK1 and 1 μg S6K substrate, and 100 μM ATP for 60 min prior to addition of ADP-GLO Reagent, and allowed to incubate for an additional 40 min prior to the addition of the Kinase Detection Reagent and imaging on a PHERASTAR system.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 534.5, ALogP 4.18, HBA 4, HBD 5, PSA 128.01, QED 0.25
Compound (SMILES): C[C@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-LFUZPPSTSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In Vitro Assay: FVIIa-Xase Ki (37° C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibitor were incubated for 15 min at 37° C. Reactions were initiated by the addition of human FX (range of concentrations). Preliminary experiments revealed that the plasma purified FX contains a residual amount of human FVIIa which could not be removed by affinity chromatography. The residual FVIIa is sufficient, when combined with PCPS, calcium and TF to catalyze the conversion of FX to Xa, and was increased by the addition of 5 pM human FVIIa. FXa in turn hydrolyses S2765, which was monitored for 60 min at 405 nm.
Measurement: Ki > 140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): COc1ccc(/C=C2/S/C(=N\c3nc4cc(-c5ccc(Cl)cc5)sc4s3)NC2=O)cc1
InChIKey: CLOUPUWMQBITON-VCHYOVAHSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human recombinant full length GST-tagged CDC25A transfected in Escherichia coli BL21-DE3 using 3-O-methylfluorescein phosphate as substrate incubated for 20 mins followed by substrate addition measured every 10 mins for 2 hrs by fluorimetric assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 484.03, ALogP 6.58, HBA 7, HBD 1, PSA 63.58, QED 0.33
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: RGAZVGZUBCFHRJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 551.55, ALogP 6.35, HBA 6, HBD 2, PSA 93.94, QED 0.25
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Affinity Biochemical interaction (HTRF assay) EUB0000147b MERTK
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1
InChIKey: AREYWCZYVPSHGS-NVMNQCDNSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.51, ALogP 2.54, HBA 6, HBD 2, PSA 94.74, QED 0.7
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human partial length FLT3 ITD mutant expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1=O
InChIKey: AXKZYCSDBWHWOZ-NUPJQHTASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production preincubated for 15 mins followed by forskolin addition measured for 90 mins by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1575.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DBXXUNROIBQTKD-XFQSCKMHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production preincubated for 15 mins followed by forskolin addition measured for 90 mins by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1474.78
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1=O
InChIKey: SWIPQMATHCKNQK-NUPJQHTASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production preincubated for 15 mins followed by forskolin addition measured for 90 mins by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1577.84
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: COJQNEGKUPBZCD-QEOWSWPTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production preincubated for 15 mins followed by forskolin addition measured for 90 mins by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1603.9
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1cc(=O)c(O)c[nH]1)OCc1ccccc1
InChIKey: MNKUBDFRBLXMFB-IBGZPJMESA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) assessed as reduction in diphenolase activity
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.44, ALogP 2.66, HBA 6, HBD 3, PSA 117.72, QED 0.48
Compound (SMILES): Cc1ccc(OC2CCN(c3ncnc4ccc(F)cc34)CC2)cn1
InChIKey: SMYUEWYXIKCMEA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 338.39, ALogP 3.52, HBA 5, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)CCC(CN(C)C)C2(O)c1cccc(O)c1
InChIKey: HTAYRDXHIXFQRU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.52, ALogP 4.43, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): CSCC[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)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-RCYJLDELSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as increase in beta-arrestin recruitment
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1533.83
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-HOTGVXAUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-CVEARBPZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CN/C(=N\C#N)NC[C@@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-NXEZZACHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Agonist activity at mouse SF-His6-tagged histamine H4 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated response incubated for 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 3631 nM (pChEMBL 5.440000057220459)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(C)=O)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: RVMLNNCKNCFOFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 554.62, ALogP 4.91, HBA 6, HBD 3, PSA 89.6, QED 0.35
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): Cc1noc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)n1
InChIKey: CIUYUJJQZDDGTM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.31, ALogP 2.8, HBA 8, HBD 0, PSA 87.45, QED 0.53
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: FEVBKJITJDHASC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.22, ALogP 4.31, HBA 4, HBD 0, PSA 39.42, QED 0.65
Compound (SMILES): COc1ccc(/C=C2/S/C(=N\c3nc4cc(-c5ccc(Cl)cc5)sc4s3)NC2=O)cc1
InChIKey: CLOUPUWMQBITON-VCHYOVAHSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Mixed type inhibition of human recombinant full length GST-tagged CDC25A transfected in Escherichia coli BL21-DE3 assessed as enzyme/substrate/inhibitor complex using 3-O-methylfluorescein phosphate as substrate at 20 uM incubated for 20 mins followed by substrate addition measured every 10 mins for 2 hrs by fluorimetric assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 484.03, ALogP 6.58, HBA 7, HBD 1, PSA 63.58, QED 0.33
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: RGAZVGZUBCFHRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 551.55, ALogP 6.35, HBA 6, HBD 2, PSA 93.94, QED 0.25
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Affinity Biochemical interaction (HTRF assay) EUB0000147b TYRO3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1=O
InChIKey: AXKZYCSDBWHWOZ-NUPJQHTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-induced contraction by isometric force transducer analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1575.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DBXXUNROIBQTKD-XFQSCKMHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-induced contraction by isometric force transducer analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1474.78
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1=O
InChIKey: SWIPQMATHCKNQK-NUPJQHTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-induced contraction by isometric force transducer analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1577.84
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: COJQNEGKUPBZCD-QEOWSWPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-induced contraction by isometric force transducer analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1603.9
Compound (SMILES): Cc1ccc(OC2CCN(c3ncnc4ccc(F)cc34)CC2)cn1
InChIKey: SMYUEWYXIKCMEA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 338.39, ALogP 3.52, HBA 5, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): CSCC[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)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-RCYJLDELSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Induction of human APJ receptor internalization by cell based assay
Measurement: EC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1533.83
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-HOTGVXAUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-CVEARBPZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) T315I mutant expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): Cc1noc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)n1
InChIKey: CIUYUJJQZDDGTM-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of 1 Hz stimulated Nav1.2 (unknown origin) by manual patch clamp method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 391.31, ALogP 2.8, HBA 8, HBD 0, PSA 87.45, QED 0.53
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: FEVBKJITJDHASC-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of 1 Hz stimulated Nav1.2 (unknown origin) by manual patch clamp method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.22, ALogP 4.31, HBA 4, HBD 0, PSA 39.42, QED 0.65
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Affinity Biochemical interaction (HTRF assay) EUB0000147b AXL
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of wild-type human partial length DDR1 (R565 to V876 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1=O
InChIKey: AXKZYCSDBWHWOZ-NUPJQHTASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Swiss Webster albino mouse vas deferans assessed as inhibition of electrically-induced longitudinal muscle contraction
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1575.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DBXXUNROIBQTKD-XFQSCKMHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Swiss Webster albino mouse vas deferans assessed as inhibition of electrically-induced longitudinal muscle contraction
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1474.78
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1=O
InChIKey: SWIPQMATHCKNQK-NUPJQHTASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Swiss Webster albino mouse vas deferans assessed as inhibition of electrically-induced longitudinal muscle contraction
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1577.84
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: COJQNEGKUPBZCD-QEOWSWPTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Swiss Webster albino mouse vas deferans assessed as inhibition of electrically-induced longitudinal muscle contraction
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1603.9
Compound (SMILES): Cc1ccc(OC2CCN(c3ncnc4ccc(F)cc34)CC2)cn1
InChIKey: SMYUEWYXIKCMEA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 338.39, ALogP 3.52, HBA 5, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): CSCC[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)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-RCYJLDELSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as increase in beta-arrestin1 recruitment
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1533.83
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-HOTGVXAUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-CVEARBPZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): Cc1noc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)n1
InChIKey: CIUYUJJQZDDGTM-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of 10 Hz stimulated Nav1.2 (unknown origin) by manual patch clamp method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 391.31, ALogP 2.8, HBA 8, HBD 0, PSA 87.45, QED 0.53
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: FEVBKJITJDHASC-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of 10 Hz stimulated Nav1.2 (unknown origin) by manual patch clamp method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.22, ALogP 4.31, HBA 4, HBD 0, PSA 39.42, QED 0.65
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Selectivity interaction (Quantitative chemical proteomics (cell-based phosphorylation and proliferation assays in Hs578t cells)) EUB0000147b ABL1
Measurement: Kd = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of wild-type human partial length AURKB (D25 to A303 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CSCC[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)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-RCYJLDELSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as Gi activation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1533.83
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-HOTGVXAUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human SF-His6-tagged histamine H4 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated response incubated for 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) T315I mutant expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Selectivity interaction (Enzyme activity (tracer assay)) EUB0000147b STK6
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CSCC[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)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-RCYJLDELSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as Go activation
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1533.83
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-HOTGVXAUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Agonist activity at mouse SF-His6-tagged histamine H4 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated response incubated for 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant RET expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3