lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: NFUWRCATIXKGHQ-DIDGMBCJSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 1848 nM (pChEMBL 5.730000019073486)
Descriptors: MW 470.91, ALogP 0.83, HBA 11, HBD 4, PSA 152.88, QED 0.43
Compound (SMILES): CCCNC(=S)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: ZFTMOVFPLONUAZ-DIDGMBCJSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 486.98, ALogP 0.99, HBA 11, HBD 4, PSA 135.81, QED 0.33
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=O)NCc2ccccc2)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: VLTANQSLGSJYEI-KOZJHOLOSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 518.96, ALogP 1.62, HBA 11, HBD 4, PSA 152.88, QED 0.34
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=S)NCc2ccccc2)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: OYNHYGRSQZDDGV-KOZJHOLOSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 535.03, ALogP 1.78, HBA 11, HBD 4, PSA 135.81, QED 0.26
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=O)NC2CCCC2)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: YOFDOEZAILSMJI-RDHYOHSBSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 496.95, ALogP 1.36, HBA 11, HBD 4, PSA 152.88, QED 0.43
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=S)NC2CCCC2)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: QQABXBMXBMRMEY-RDHYOHSBSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 2053 nM (pChEMBL 5.690000057220459)
Descriptors: MW 513.02, ALogP 1.52, HBA 11, HBD 4, PSA 135.81, QED 0.33
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: BVOLJUDYJILMMW-QTDMDRALSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity at Adenosine A2A receptor by inhibition of [3H]-CGS- 21680 binding to bovine striatal membranes.
Measurement: Ki = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: MMPAUXMIDJWGFO-ROMFRFKVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor subtype expressed in CHO cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 383.84, ALogP 0.84, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: YJVKOFLUBFQEDK-VQHVLOKHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.46, ALogP 3.1, HBA 6, HBD 1, PSA 75.25, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: QGOKHJLXPOTHNJ-YRNVUSSQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.41, ALogP 3.08, HBA 4, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21
InChIKey: BPEIIXZHZSYVFH-LVSZHXFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 351.36, ALogP -0.97, HBA 10, HBD 4, PSA 134.78, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XEAJNSCYKKKRRS-KWGHVAAJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 371.78, ALogP -0.71, HBA 10, HBD 4, PSA 134.78, QED 0.51
Compound (SMILES): COc1cccc(/C=C/C(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIKey: GHKVRIJMBALLCZ-CSKARUKUSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.41, ALogP 3.08, HBA 4, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)c1ccccc1
InChIKey: RXHSXTPNFVSJKM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 265.27, ALogP 3.05, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: PKAKDOUFCOQHOJ-RAPCHXAISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 385.81, ALogP -0.32, HBA 10, HBD 4, PSA 134.78, QED 0.52
Compound (SMILES): C=CCN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIKey: BQESVZIPHFRYNG-QOKNQOGYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 3 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 313.4, ALogP 2.41, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): C=C(C)CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIKey: FEKQBPRIVQKBRM-KNBMTAEXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.42, ALogP 2.8, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CN(CC2CC2)c2ccccc2N(CC(F)(F)F)C1=O
InChIKey: GJWICHQWPXNIIA-FGZHOGPDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells at a membrane potential of -70 mV by whole cell voltage clamp technique
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 560.62, ALogP 4.43, HBA 5, HBD 2, PSA 90.98, QED 0.5
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc2ccccc2o1
InChIKey: PDQPKFKGQOJWGZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 433.46, ALogP 3.74, HBA 7, HBD 3, PSA 111.88, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(OC(F)(F)C(F)F)cc2)cc1
InChIKey: IKKCTHGLTLYMQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 assessed as inhibition of capsaicin-induced calcium mobilization
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 369.36, ALogP 5.47, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): Cn1c2c(c3cc(O)ccc31)C(CNC(=O)c1ccc(OC(F)(F)F)cc1)CCC2
InChIKey: UMHVOYZISKMPIT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 assessed as inhibition of capsaicin-induced calcium mobilization
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 418.42, ALogP 4.63, HBA 4, HBD 2, PSA 63.49, QED 0.65
Compound (SMILES): CC(CNC(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(O)c2ccc(O)cc12
InChIKey: WAHHWDHVECYZHQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 assessed as inhibition of capsaicin-induced calcium mobilization
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.37, ALogP 4.68, HBA 4, HBD 3, PSA 78.79, QED 0.58
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)c1ccc(OC(F)(F)F)cc1
InChIKey: QNCXXMPFKYIUIY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 343.73, ALogP 4.21, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
InChIKey: YQQFRBUHZZNTGY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 535.56, ALogP 3.61, HBA 8, HBD 3, PSA 126.88, QED 0.33
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)c1ccccc1
InChIKey: DAJBUTDDFYLLSS-LLOGBAKRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 3453 nM (pChEMBL 5.460000038146973)
Descriptors: MW 557.64, ALogP 5.75, HBA 5, HBD 2, PSA 99.06, QED 0.33
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C#N)Cc1ccccc1
InChIKey: LLEYFYXOCVQUBI-PKXQUSJVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.67, ALogP 5.62, HBA 5, HBD 2, PSA 99.06, QED 0.31
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C)(C)C#N
InChIKey: MQLWDLYYNYALHH-VXKWHMMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.59, ALogP 4.78, HBA 5, HBD 2, PSA 99.06, QED 0.51
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
InChIKey: BHXUXLQVSXLWEI-UIOOFZCWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.67, ALogP 5.56, HBA 5, HBD 2, PSA 99.06, QED 0.37
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CCC1)C1CCC1
InChIKey: WHRUFVREOVSTHY-NSOVKSMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.72, ALogP 6.34, HBA 5, HBD 2, PSA 99.06, QED 0.32
Compound (SMILES): C[C@@H](C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
InChIKey: STBKPRWJLMIORW-HDBFHEOPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 615.64, ALogP 6.11, HBA 5, HBD 2, PSA 99.06, QED 0.3
Compound (SMILES): C[C@H](C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
InChIKey: STBKPRWJLMIORW-XATISFHKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 615.64, ALogP 6.11, HBA 5, HBD 2, PSA 99.06, QED 0.3
Compound (SMILES): CC(F)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
InChIKey: LWTHIEWNFZTHDQ-ZEQRLZLVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 583.62, ALogP 5.56, HBA 5, HBD 2, PSA 99.06, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(Cl)Cl)C(=O)NC(C#N)(C3CC3)C3CC3)C(F)(F)F)cc2)cc1
InChIKey: SLXORIBUVHTOOX-UPVQGACJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 1528 nM (pChEMBL 5.820000171661377)
Descriptors: MW 602.51, ALogP 5.71, HBA 5, HBD 2, PSA 99.06, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(F)(F)F)C(=O)NC(C#N)(C3CC3)C3CC3)C(F)(F)F)cc2)cc1
InChIKey: MRFFFLZDQYKPHZ-GOTSBHOMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 587.59, ALogP 5.47, HBA 5, HBD 2, PSA 99.06, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(C(C)CNC(=O)c3ccc(OC(F)(F)F)cc3)c2c1
InChIKey: LCMYACCBBHBOEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 assessed as inhibition of capsaicin-induced calcium mobilization
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 392.38, ALogP 4.61, HBA 3, HBD 2, PSA 63.35, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: OTBNRWGTJUMXPA-KPKJPENVSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL3 (unknown origin) using DiFMUP as fluorogenic phosphate substrate assessed as DiFMUP dephosphorylation
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 331.37, ALogP 3.13, HBA 5, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)N1
InChIKey: WMOKBKUDIRNAKD-XYOKQWHBSA-N
Target: Dual specificity protein phosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13115
Assay: Inhibition of MKP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 1.36, HBA 4, HBD 3, PSA 100.43, QED 0.59
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIKey: SKNKQCUDNWAXHL-LDADJPATSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.81, ALogP 3.93, HBA 4, HBD 2, PSA 91.64, QED 0.51
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(Cl)c1
InChIKey: DZTFRDMOGLIUFL-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (336-523) expressed in Escherichia coli
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 401.88, ALogP 4.17, HBA 7, HBD 2, PSA 88.24, QED 0.27
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIKey: GDWOAVFPULCMCY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.38, ALogP 2.06, HBA 9, HBD 2, PSA 110.36, QED 0.39
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C(/C=C/c2ccc(-c3ccc(Cl)cc3)o2)NC1=O
InChIKey: IBRUAZCIQDEKQL-ACCUITESSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (336-523) expressed in Escherichia coli
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 433.92, ALogP 5.24, HBA 5, HBD 2, PSA 69.27, QED 0.55
Compound (SMILES): OCCOc1ccc(C2(c3ccc(OCCO)cc3)CC3CCC2C3)cc1
InChIKey: OHBQNPOQGFFFTL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 368.47, ALogP 3.53, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): O=C(O)COc1ccc(C2(c3ccc(OCc4ccc5ccccc5n4)cc3)CC3CCC2C3)cc1
InChIKey: KXWOKFUMDJXHMW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 479.58, ALogP 6.38, HBA 4, HBD 1, PSA 68.65, QED 0.32
Compound (SMILES): Oc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: ZKLNDDMIESNWFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.54, ALogP 6.63, HBA 3, HBD 1, PSA 42.35, QED 0.39
Compound (SMILES): COC(=O)COc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: WHIXYYYKGHZUMH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 493.6, ALogP 6.47, HBA 5, HBD 0, PSA 57.65, QED 0.26
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIKey: ZGCPJKJWPQSVFG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca fascicularis
UniProt: P61814
Assay: Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 482.67, ALogP 6, HBA 4, HBD 0, PSA 39.68, QED 0.45
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccncc3)CC2)CC1
InChIKey: SFGOPQWPBVPWRW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca fascicularis
UniProt: P61814
Assay: Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 482.67, ALogP 6, HBA 4, HBD 0, PSA 39.68, QED 0.45
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: OYJCCUUCPLNDIZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca fascicularis
UniProt: P61814
Assay: Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 504.68, ALogP 6.53, HBA 4, HBD 0, PSA 39.68, QED 0.31
Compound (SMILES): Cc1cccnc1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIKey: KFPNMAHHOBQVHI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca fascicularis
UniProt: P61814
Assay: Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 469.63, ALogP 5.08, HBA 5, HBD 0, PSA 52.57, QED 0.52
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CCN(C(=O)c2c(Cl)cncc2Cl)CC1
InChIKey: NEWOCKYIUSCKBX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca fascicularis
UniProt: P61814
Assay: Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 524.5, ALogP 6.08, HBA 5, HBD 0, PSA 52.57, QED 0.41
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CCN(C(=O)c2c(Cl)c[n+]([O-])cc2Cl)CC1
InChIKey: HGTYPLBMQNPFRJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca fascicularis
UniProt: P61814
Assay: Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 540.5, ALogP 5.32, HBA 5, HBD 0, PSA 66.62, QED 0.32
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccn3)CC2)CC1
InChIKey: QLHFHZYYINJDOP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca fascicularis
UniProt: P61814
Assay: Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 499.66, ALogP 4.63, HBA 5, HBD 0, PSA 66.62, QED 0.38
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIKey: HTTJCVMWSJWZID-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca fascicularis
UniProt: P61814
Assay: Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 483.66, ALogP 5.39, HBA 5, HBD 0, PSA 52.57, QED 0.49
Compound (SMILES): Cc1nc(CN(c2ccccc2)C2CCN(C3(C)CCN(C(=O)c4c(C)cc[n+]([O-])c4C)CC3)CC2)cs1
InChIKey: DNXMKFAIRKHJIZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca fascicularis
UniProt: P61814
Assay: Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 533.74, ALogP 4.87, HBA 6, HBD 0, PSA 66.62, QED 0.33
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIKey: DDVVRHNNOPQPGB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca fascicularis
UniProt: P61814
Assay: Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 499.66, ALogP 4.63, HBA 5, HBD 0, PSA 66.62, QED 0.38
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZWVZORIKUNOTCS-OAQYLSRUSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibitory concentration against LCK with ATP concentration at 1/2Km
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 479.97, ALogP 3.86, HBA 6, HBD 4, PSA 106.27, QED 0.33
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ncn(C)c4Cl)cc[nH]c3=O)nc12
InChIKey: GLISBSFAODYFPL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 467.96, ALogP 3.1, HBA 7, HBD 3, PSA 103.86, QED 0.4
Compound (SMILES): CCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1Cl
InChIKey: BYELYIDXPPVKAW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 481.99, ALogP 3.59, HBA 7, HBD 3, PSA 103.86, QED 0.37
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ncn(C)c4Br)cc[nH]c3=O)nc12
InChIKey: FAQGLJKGDVZPDX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 512.41, ALogP 3.21, HBA 7, HBD 3, PSA 103.86, QED 0.37
Compound (SMILES): CCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1Br
InChIKey: SHPXQHPAJZUZSQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 526.44, ALogP 3.7, HBA 7, HBD 3, PSA 103.86, QED 0.34
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4cn(C)cn4)cc[nH]c3=O)nc12
InChIKey: AYBRPNRWSDGUIP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 433.52, ALogP 2.45, HBA 7, HBD 3, PSA 103.86, QED 0.43
Compound (SMILES): CCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1
InChIKey: XPTGLYUBKGLQML-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 447.54, ALogP 2.93, HBA 7, HBD 3, PSA 103.86, QED 0.4
Compound (SMILES): COCCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1
InChIKey: ATQHXGKVDGVPFR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 477.57, ALogP 2.56, HBA 8, HBD 3, PSA 113.09, QED 0.34
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4cn(C(C)C)cn4)cc[nH]c3=O)nc12
InChIKey: UGNWYKNPWHBPKN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 461.57, ALogP 3.5, HBA 7, HBD 3, PSA 103.86, QED 0.39
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ncn(CCF)c4Cl)cc[nH]c3=O)nc12
InChIKey: BMDWGBKTVZKYCM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 499.98, ALogP 3.54, HBA 7, HBD 3, PSA 103.86, QED 0.34
Compound (SMILES): COCCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1Cl
InChIKey: FEPRJDAIWVLTCT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 512.01, ALogP 3.21, HBA 8, HBD 3, PSA 113.09, QED 0.32
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ncn(C(C)C)c4Cl)cc[nH]c3=O)nc12
InChIKey: DBKSOXVFBQNWCY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 496.02, ALogP 4.15, HBA 7, HBD 3, PSA 103.86, QED 0.36
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4nc(C)n(C)c4Cl)cc[nH]c3=O)nc12
InChIKey: DNHLOFVZTCJBGL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 481.99, ALogP 3.41, HBA 7, HBD 3, PSA 103.86, QED 0.39
Compound (SMILES): C#Cc1c(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)ncn1CC
InChIKey: NUTQCENVKDJPDR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 2034 nM (pChEMBL 5.690000057220459)
Descriptors: MW 471.57, ALogP 2.92, HBA 7, HBD 3, PSA 103.86, QED 0.36
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4nc(Cl)n(C)c4Cl)cc[nH]c3=O)nc12
InChIKey: LZGJJVGDHDDRLZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 502.41, ALogP 3.76, HBA 7, HBD 3, PSA 103.86, QED 0.37
Compound (SMILES): Cc1cnn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1
InChIKey: KPOGZXKEKLWFOS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.52, ALogP 2.68, HBA 7, HBD 3, PSA 103.86, QED 0.43
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(C#N)cn4)cc[nH]c3=O)nc12
InChIKey: AIDPYGNJDVIIOF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 444.5, ALogP 2.24, HBA 8, HBD 3, PSA 127.65, QED 0.42
Compound (SMILES): CCOC(=O)c1cnn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1
InChIKey: MNPVUTOYVMQGTP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 491.55, ALogP 2.55, HBA 9, HBD 3, PSA 130.16, QED 0.32
Compound (SMILES): COC(=O)c1cnn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1
InChIKey: WWLSTXMASOHINF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 477.53, ALogP 2.16, HBA 9, HBD 3, PSA 130.16, QED 0.35
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cccn4)cc[nH]c3=O)nc12
InChIKey: GVSKDJITGDDWPR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 419.49, ALogP 2.37, HBA 7, HBD 3, PSA 103.86, QED 0.44
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIKey: XPPPFLDICCXGSJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 453.93, ALogP 3.03, HBA 7, HBD 3, PSA 103.86, QED 0.41
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(Br)cn4)cc[nH]c3=O)nc12
InChIKey: WRCHNEFMYQRRJZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 498.39, ALogP 3.13, HBA 7, HBD 3, PSA 103.86, QED 0.38
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(Br)c(CO)n4)cc[nH]c3=O)nc12
InChIKey: HXZCWEOQFKZEKJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 528.41, ALogP 2.63, HBA 8, HBD 4, PSA 124.09, QED 0.29
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4ncc(Br)c4CO)cc[nH]c3=O)nc12
InChIKey: QNDDWGTUKYKHSA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 528.41, ALogP 2.63, HBA 8, HBD 4, PSA 124.09, QED 0.29
Compound (SMILES): Cc1ccn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)n1
InChIKey: SNOTWCLMAWVNNM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 433.52, ALogP 2.68, HBA 7, HBD 3, PSA 103.86, QED 0.43
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4nccc4C)cc[nH]c3=O)nc12
InChIKey: PEKRZORROVAFCW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 433.52, ALogP 2.68, HBA 7, HBD 3, PSA 103.86, QED 0.43
Compound (SMILES): Cc1nn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)cc1Br
InChIKey: PHKTZLASXCDJCI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 512.41, ALogP 3.44, HBA 7, HBD 3, PSA 103.86, QED 0.37
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4ncc(Br)c4C)cc[nH]c3=O)nc12
InChIKey: HTLNNABLOVETLI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 512.41, ALogP 3.44, HBA 7, HBD 3, PSA 103.86, QED 0.37
Compound (SMILES): Cc1nn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)cc1Cl
InChIKey: CEOXTUVGTVHTPZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 467.96, ALogP 3.33, HBA 7, HBD 3, PSA 103.86, QED 0.4
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4ncc(Cl)c4C)cc[nH]c3=O)nc12
InChIKey: WMYLLNRTTFMLHY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 467.96, ALogP 3.33, HBA 7, HBD 3, PSA 103.86, QED 0.4
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1
InChIKey: YEQFSCLZXBNXBX-VPUSJEBWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 558.58, ALogP 7.55, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1
InChIKey: JEUSLIAZMCQUCV-SHQCIBLASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 574.58, ALogP 6.67, HBA 3, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3NCC[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: FDXHVYYDOIJMAG-IEZKXTBUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4 receptor assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 455.05, ALogP 4.1, HBA 4, HBD 2, PSA 61.6, QED 0.71
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccc(F)c3)CC2)C1
InChIKey: ILPQLCKGOBBIPI-VPUSJEBWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 558.58, ALogP 7.55, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): CC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: GTBDPLQUZHAUNN-DURWQBQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 497.08, ALogP 4.36, HBA 4, HBD 1, PSA 69.88, QED 0.67
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CCN3C(=O)[C@H]3Cc4ccccc4CN3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: TWSXEPWFFLQDCT-DQRAZHGCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4 receptor by cAMP assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 614.23, ALogP 5.05, HBA 5, HBD 2, PSA 81.91, QED 0.41
Compound (SMILES): COC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: QFNYNYUWRSANTP-ZSQFBXSQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 513.08, ALogP 4.58, HBA 5, HBD 1, PSA 79.11, QED 0.63
Compound (SMILES): COc1cccc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(C)C)C3)CC2)c1
InChIKey: ZLIAFORUHVKWQY-NAKRPHOHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 570.62, ALogP 7.42, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccc(O)c3)CC2)C1
InChIKey: LCQVKIHGMHPFIJ-SQHAQQRYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 556.59, ALogP 7.12, HBA 3, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): CCOC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: KSBJLKUXYZTLEE-DURWQBQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 527.11, ALogP 4.97, HBA 5, HBD 1, PSA 79.11, QED 0.57
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccc(C(=O)O)c3)CC2)C1
InChIKey: GRONLKSEJFKZBS-NAKRPHOHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [33S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 2786 nM (pChEMBL 5.550000190734863)
Descriptors: MW 584.6, ALogP 7.11, HBA 3, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccc(C(=O)O)c3)CC2)C1
InChIKey: XJRKSIGWBHUEDQ-UFHPHHKVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 600.6, ALogP 6.23, HBA 4, HBD 3, PSA 89.87, QED 0.33
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccnc3)CC2)C1
InChIKey: NCJKKRRMGQPBBA-RSXGOPAZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [33S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 541.58, ALogP 6.81, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cncnc3)CC2)C1
InChIKey: JCJWFLPZJBEMKB-NOZRDPDXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [33S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 542.57, ALogP 6.2, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CCN3C(=O)N(C)C)CC2)c([C@@H](N)C(C)C)c1
InChIKey: SXCMSCHMAVFUOD-DURWQBQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 526.13, ALogP 4.49, HBA 4, HBD 1, PSA 73.12, QED 0.62
Compound (SMILES): CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cncnc3)CC2)C1
InChIKey: YIQYJBKGDDWABP-RCZVLFRGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 558.57, ALogP 5.32, HBA 5, HBD 2, PSA 78.35, QED 0.47
Compound (SMILES): CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cc(Cl)ncn3)CC2)C1
InChIKey: KUUYARHPFYBLLJ-CJFMBICVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 593.01, ALogP 5.97, HBA 5, HBD 2, PSA 78.35, QED 0.32
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccncn3)CC2)C1
InChIKey: VAKGFJFMMQQEIE-RDGATRHJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 542.57, ALogP 6.2, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)CCN3C(=O)[C@H]3Cc4ccccc4CN3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: TWSXEPWFFLQDCT-HEWHEBQFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4 receptor by cAMP assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 614.23, ALogP 5.05, HBA 5, HBD 2, PSA 81.91, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RBBXAKYZNSKXEV-ASPXTORKSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 831.03, ALogP -0.71, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PCBPTHDFBQRYJN-VGPFALITSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 831.03, ALogP -0.71, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-ODKJCKIQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]-Tyr3-NT from human NTS1 receptor expressed in CHOK1 cell membranes incubated for 30 mins by gamma-counting based competitive radioligand binding assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: XJVLRYYYMKPGCM-KECVWQCXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 760.98, ALogP 0.5, HBA 10, HBD 9, PSA 258.31, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CN(CCCCN)C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ZBIUQYGNMFYKGJ-KECVWQCXSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 760.98, ALogP 0.58, HBA 10, HBD 8, PSA 263.51, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN(Cc1ccc(O)cc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OUUOBYJEZVVMSL-KECVWQCXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 760.98, ALogP 0.93, HBA 10, HBD 8, PSA 263.51, QED 0.07
Compound (SMILES): O=C(Cn1cc(Nc2nncc3cc(OCCCN4CCC[C@@H]4COP(=O)(O)O)ccc23)cn1)Nc1cccc(F)c1F
InChIKey: MSOXUNRESBTCBO-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated whole cell electrophysiology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 617.55, ALogP 3.83, HBA 10, HBD 4, PSA 163.96, QED 0.13
Compound (SMILES): O=C(Cn1cc(Nc2nncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F
InChIKey: NZUICIGFUCOURS-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated whole cell electrophysiology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.57, ALogP 3.71, HBA 9, HBD 3, PSA 117.43, QED 0.25
Compound (SMILES): NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1
InChIKey: HXHAJRMTJXHJJZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 532.41, ALogP 3.86, HBA 6, HBD 3, PSA 109.58, QED 0.4
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3c(F)cccc3C(F)(F)F)cc2)cc1
InChIKey: OWBPDWHZXAEGMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.47, ALogP 6.95, HBA 6, HBD 3, PSA 115.3, QED 0.21
Compound (SMILES): CO/N=C/c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: MTQVBIDLIJMPSF-KTZMUZOWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 385.43, ALogP 3.04, HBA 5, HBD 2, PSA 84.3, QED 0.41
Compound (SMILES): CCO/N=C/c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: LFLAFTJOXJJWMU-YCPBAFNGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.45, ALogP 3.43, HBA 5, HBD 2, PSA 84.3, QED 0.41