lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: QLSNSLXSGCCHBC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.56, ALogP 5.98, HBA 5, HBD 1, PSA 62.91, QED 0.38
Compound (SMILES): O=c1cc(-c2cccc(OCc3ccccc3)c2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: JGXYQVSBFBZTEI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 525.69, ALogP 7.85, HBA 5, HBD 0, PSA 51.91, QED 0.16
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: LYRYNUCMJJEDTC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 435.56, ALogP 5.98, HBA 5, HBD 1, PSA 62.91, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: MPSYEWGBSMKCBJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 525.69, ALogP 7.85, HBA 5, HBD 0, PSA 51.91, QED 0.16
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: NEFQOBFDXBZRGD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 435.56, ALogP 5.98, HBA 5, HBD 1, PSA 62.91, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCC4)cc3o2)cc1
InChIKey: XOUXDVMADKXSHW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 433.59, ALogP 6.58, HBA 4, HBD 0, PSA 42.68, QED 0.32
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: HKHNVCHEFILQPA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 454.01, ALogP 6.93, HBA 4, HBD 0, PSA 42.68, QED 0.3
Compound (SMILES): O=c1cc(-c2ccc(Br)cc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: ZFSUCWLJMCHIOR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 498.46, ALogP 7.04, HBA 4, HBD 0, PSA 42.68, QED 0.27
Compound (SMILES): O=c1cc(-c2ccc(N3CCCC3)cc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: XIUHRGPYESTKRD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 488.67, ALogP 6.88, HBA 5, HBD 0, PSA 45.92, QED 0.26
Compound (SMILES): O=c1cc(-c2cccc3ccccc23)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: QCGVEJFICBTEIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE using ATC as substrate assessed as hydrolysis of ATC preincubated with protein for 15 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 469.63, ALogP 7.43, HBA 4, HBD 0, PSA 42.68, QED 0.21
Compound (SMILES): O=c1cc(-c2ccc(-c3ccccc3)cc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: ZSEITYMGYZUHEL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 495.66, ALogP 7.94, HBA 4, HBD 0, PSA 42.68, QED 0.19
Compound (SMILES): CC(NCc1cc2ccccc2[nH]1)c1ccc(F)c2ccccc12
InChIKey: HHTPCVUTXKSNOG-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at rat brain CaSR expressed in CHO cells assessed as inositol phosphate production in presence of 3 mM extracellular Ca2+ by IP-one assay
Measurement: EC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 318.39, ALogP 5.31, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): NC(=O)c1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: DXIZWXGKFCRUNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 298.73, ALogP 3.76, HBA 3, HBD 1, PSA 69.12, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2cncc(-c3ccc(Cl)cc3)c2)cc1
InChIKey: ZZSBCDINHVSRJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 308.77, ALogP 4.17, HBA 2, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): NC(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)cn2)cc1
InChIKey: ISMPQCOHFGGZLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 297.75, ALogP 3.29, HBA 3, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): NC(=O)c1ccc(-c2cn(-c3ccc(Cl)cc3)cn2)cc1
InChIKey: LFBRWVHJXOFBGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 297.75, ALogP 3.29, HBA 3, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)cnc1-c1ccc(C(N)=O)cc1
InChIKey: SACWHTSZGSZIFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 1509 nM (pChEMBL 5.820000171661377)
Descriptors: MW 311.77, ALogP 3.51, HBA 3, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: VIBQDBGTAFQWTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 309.76, ALogP 3.56, HBA 3, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc(Cl)cc3)ccn2)cc1
InChIKey: IKKOCAVLUFUTCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 1722 nM (pChEMBL 5.760000228881836)
Descriptors: MW 308.77, ALogP 4.17, HBA 2, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): COc1ccc(-c2cncc(-c3ccc(C(N)=O)cc3)c2)cc1
InChIKey: FGGKGCUTYJQVJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 304.35, ALogP 3.52, HBA 3, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2cncc(-c3ccc(OC4CC4)cc3)c2)cc1
InChIKey: MIFRWCGFGXQHKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 330.39, ALogP 4.06, HBA 3, HBD 1, PSA 65.21, QED 0.77
Compound (SMILES): NC(=O)c1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1
InChIKey: ZUUYVKYIWHWGBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 323.78, ALogP 3.75, HBA 3, HBD 2, PSA 82, QED 0.77
Compound (SMILES): Nc1ncc(-c2ccccc2)cc1-c1ccc(Cl)cc1
InChIKey: WWGJZZDJPJNDKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 280.76, ALogP 4.65, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(C(N)=O)cc3)cnc2N)cc1
InChIKey: IUABGDOPXMUINY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 367.43, ALogP 2.5, HBA 5, HBD 2, PSA 116.14, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1
InChIKey: XFEKSSMJINNJSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 340.4, ALogP 3.11, HBA 5, HBD 2, PSA 93.28, QED 0.76
Compound (SMILES): Nc1ncc(-c2ccc(=O)[nH]c2)cc1-c1ccc(Cl)cc1
InChIKey: ZBWLRCRQGFYVCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 297.75, ALogP 3.34, HBA 3, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): Nc1ncc(-c2cc[nH]c(=O)c2)cc1-c1ccc(Cl)cc1
InChIKey: YSBRHAGMKPTILN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 297.75, ALogP 3.34, HBA 3, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1
InChIKey: KHPCIHZXOGHCLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 296.76, ALogP 3.63, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Nc1ncc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1
InChIKey: KSQDIECZAQKQQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 297.75, ALogP 3.02, HBA 5, HBD 2, PSA 90.71, QED 0.76
Compound (SMILES): Cc1cccc(Oc2ccc(-c3nc(N)nc(N)n3)cc2)c1C
InChIKey: ZMAGMUUUUPJPKP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DHFR using 45 uM DHF as substrate by spectrophotometry
Measurement: IC50 = 25875 nM (pChEMBL 4.590000152587891)
Descriptors: MW 307.36, ALogP 3.11, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): O=C(O)CC(c1ccccc1)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: ONBZQXKKRNZJOZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 476.49, ALogP 7.56, HBA 2, HBD 1, PSA 46.53, QED 0.29
Compound (SMILES): O=C(O)CC(c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1ccccn1
InChIKey: VORVEWZQSRNQKB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 477.48, ALogP 6.95, HBA 3, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): O=C(O)CC(c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1cccnc1
InChIKey: VFRUNWAYCWSCOV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.48, ALogP 6.95, HBA 3, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): O=C(O)CC(c1ccncc1)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: GRHBFTBSWNONDH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.48, ALogP 6.95, HBA 3, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): O=C(O)CC(c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1cccs1
InChIKey: GVAUTIVDGFOOLD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 482.52, ALogP 7.62, HBA 3, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): O=C(O)CC(c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1nccs1
InChIKey: QOFHEDPRZNXGRF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.51, ALogP 7.01, HBA 4, HBD 1, PSA 59.42, QED 0.29
Compound (SMILES): Cn1ccnc1C(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: PKWHDWJHIVRTIA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 480.49, ALogP 6.29, HBA 4, HBD 1, PSA 64.35, QED 0.32
Compound (SMILES): Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccccc3S(C)(=O)=O)c2)cc1
InChIKey: FPSMBJBKKLSKMH-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 490.58, ALogP 4.68, HBA 6, HBD 1, PSA 98.49, QED 0.37
Compound (SMILES): Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccccc3C#N)c2)cc1
InChIKey: LEQLWOFKCSQPBA-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 437.5, ALogP 5.14, HBA 5, HBD 1, PSA 88.14, QED 0.41
Compound (SMILES): COc1ccccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: BJDBFWIYNINEJR-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 442.52, ALogP 5.28, HBA 5, HBD 1, PSA 73.58, QED 0.38
Compound (SMILES): COc1cccc(-c2cccc(COc3ccc([C@H](CC(=O)O)c4nccn4C)cc3)c2)c1
InChIKey: BPLZXRTWEVKOLF-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 442.52, ALogP 5.28, HBA 5, HBD 1, PSA 73.58, QED 0.38
Compound (SMILES): COc1ccc(-c2cccc(COc3ccc([C@H](CC(=O)O)c4nccn4C)cc3)c2)cc1
InChIKey: ZFZWERMXSWIPRQ-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 442.52, ALogP 5.28, HBA 5, HBD 1, PSA 73.58, QED 0.38
Compound (SMILES): Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccccc3OC(F)(F)F)c2)cc1
InChIKey: SGIVCFGGHCHGHN-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 100% human serum
Measurement: EC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 496.49, ALogP 6.17, HBA 5, HBD 1, PSA 73.58, QED 0.3
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: DSCIEFJAFVCLHG-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 100% human serum
Measurement: EC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.52, ALogP 5.58, HBA 4, HBD 1, PSA 64.35, QED 0.4
Compound (SMILES): Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccccc3Cl)c2)cc1
InChIKey: XWZVTMLQUBXYLT-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 100% human serum
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 446.93, ALogP 5.93, HBA 4, HBD 1, PSA 64.35, QED 0.36
Compound (SMILES): CCc1ccccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: GYTSFGGSLMQDNW-SANMLTNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 100% human serum
Measurement: EC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 440.54, ALogP 5.84, HBA 4, HBD 1, PSA 64.35, QED 0.36
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: VOEOTYQOLLWLNZ-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 100% human serum
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 440.54, ALogP 5.89, HBA 4, HBD 1, PSA 64.35, QED 0.37
Compound (SMILES): Cc1c(Cl)cccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: SYXROUZZJQMEDP-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 100% human serum
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 460.96, ALogP 6.23, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: BZUMUTZEBKDKKU-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 100% human serum
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 444.51, ALogP 5.72, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): Cc1ccc(F)cc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: QABJGVVPBCTJNI-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 100% human serum
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 444.51, ALogP 5.72, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(Cl)cc3Cl)c2)cc1
InChIKey: ICWFXWVWFUYWBI-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 100% human serum
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 6.58, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1C
InChIKey: HTBLPPRUZSQUDS-SANMLTNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 100% human serum
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 474.99, ALogP 6.54, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): Cc1cc(Cl)ccc1-c1cc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)ccc1C
InChIKey: XXVONYBPTQGJKR-SANMLTNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 100% human serum
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 474.99, ALogP 6.54, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): C[C@@H](NCc1cc2c(-c3ccccc3)cccc2[nH]1)c1cccc2ccccc12
InChIKey: YJVKPJQXYZUEDY-LJQANCHMSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at rat brain CaSR expressed in CHO cells assessed as inositol phosphate production in presence of 3 mM extracellular Ca2+ by IP-one assay
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 376.5, ALogP 6.84, HBA 1, HBD 2, PSA 27.82, QED 0.35
Compound (SMILES): C[C@@H](NCc1cc2cccc([N+](=O)[O-])c2[nH]1)c1cccc2ccccc12
InChIKey: VFNKRNJLVCWDAT-CQSZACIVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at rat brain CaSR expressed in CHO cells assessed as inositol phosphate production in presence of 3 mM extracellular Ca2+ by IP-one assay
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 345.4, ALogP 5.08, HBA 3, HBD 2, PSA 70.96, QED 0.39
Compound (SMILES): C[C@@H](NCc1cc2c(O)cccc2[nH]1)c1cccc2ccccc12
InChIKey: RQSQMALIKLFWRG-CQSZACIVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at rat brain CaSR expressed in CHO cells assessed as inositol phosphate production in presence of 3 mM extracellular Ca2+ by IP-one assay
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 316.4, ALogP 4.88, HBA 2, HBD 3, PSA 48.05, QED 0.5
Compound (SMILES): C[C@@H](NCc1cc2cc(O)ccc2[nH]1)c1cccc2ccccc12
InChIKey: IVSLZYXAOIDNQW-CQSZACIVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at rat brain CaSR expressed in CHO cells assessed as inositol phosphate production in presence of 3 mM extracellular Ca2+ by IP-one assay
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 316.4, ALogP 4.88, HBA 2, HBD 3, PSA 48.05, QED 0.5
Compound (SMILES): COC(=O)N1C[C@H]2C[C@H]3C[C@]31C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: YAXVKGQMOOKIMH-YNXUSBPMSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha5/beta1 heterodimer in human K562 cells assessed as inhibition of integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins in presence of MnCl2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 524.54, ALogP -3.46, HBA 8, HBD 8, PSA 245.14, QED 0.07
Compound (SMILES): COC(=O)N1CC[C@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@]13C[C@@H]23
InChIKey: XXBNSEBYSGKBAQ-OADYWVQWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha5/beta1 heterodimer in human K562 cells assessed as inhibition of integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins in presence of MnCl2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 524.54, ALogP -3.46, HBA 8, HBD 8, PSA 245.14, QED 0.1
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2N[C@@H](CC(=O)O)C(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]21
InChIKey: RIXRZUSNJZWCDM-MZOWEETQSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha5/beta1 heterodimer (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 539.59, ALogP -2.82, HBA 9, HBD 8, PSA 241.9, QED 0.06
Compound (SMILES): COc1cc(NC(=O)Nc2ccccn2)cc(-c2cccnc2)c1OC
InChIKey: GCJNDMDPMOVHTQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 69.34 nM (pChEMBL 7.159999847412109)
Descriptors: MW 350.38, ALogP 3.8, HBA 5, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3ccccn3)cc(OC)c2OC)cn1
InChIKey: PRLSBGOTRITOFH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 380.4, ALogP 3.81, HBA 6, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): O=C(Nc1ccccn1)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F
InChIKey: CILDJFIVENUVDR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 129.86 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.32, ALogP 4.69, HBA 4, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3ccccn3)c2)cn1
InChIKey: WSIYMSDMJXHSJI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.35, ALogP 4.69, HBA 5, HBD 2, PSA 85.37, QED 0.64
Compound (SMILES): O=C(Nc1ccccn1)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F
InChIKey: DINGKRMHSGGVIF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 375.31, ALogP 4.08, HBA 5, HBD 2, PSA 89.03, QED 0.72
Compound (SMILES): COc1cc(NC(=O)Nc2ccncc2)cc(-c2cccnc2)c1OC
InChIKey: GRWQWXAEARWDEU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 271.85 nM (pChEMBL 6.570000171661377)
Descriptors: MW 350.38, ALogP 3.8, HBA 5, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3ccncc3)cc(OC)c2OC)cn1
InChIKey: MUJRZTGAKRMJAT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 380.4, ALogP 3.81, HBA 6, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): COc1cc(NC(=O)Nc2ccncc2)cc(-c2cncnc2)c1OC
InChIKey: MRYFTLULTNXEOR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 351.37, ALogP 3.2, HBA 6, HBD 2, PSA 98.26, QED 0.73
Compound (SMILES): O=C(Nc1ccncc1)Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1
InChIKey: WKFCMHYQGYLXRA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 138.06 nM (pChEMBL 6.860000133514404)
Descriptors: MW 358.32, ALogP 4.81, HBA 3, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3ccncc3)cc(C(F)(F)F)c2)cn1
InChIKey: ABNDZZGDDVOZLX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.35, ALogP 4.82, HBA 4, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): O=C(Nc1ccncc1)Nc1cc(-c2cncnc2)cc(C(F)(F)F)c1
InChIKey: CROUZXUJOHNNGG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 28.23 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.31, ALogP 4.2, HBA 4, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): O=C(Nc1ccncc1)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F
InChIKey: PXFKZTVTPPCRCO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 104.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 374.32, ALogP 4.69, HBA 4, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3ccncc3)c2)cn1
InChIKey: RPXILCAORZPTRI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 99.75 nM (pChEMBL 7)
Descriptors: MW 404.35, ALogP 4.69, HBA 5, HBD 2, PSA 85.37, QED 0.64
Compound (SMILES): O=C(Nc1ccncc1)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F
InChIKey: DNLYYOZFQOZKAZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 32.57 nM (pChEMBL 7.489999771118164)
Descriptors: MW 375.31, ALogP 4.08, HBA 5, HBD 2, PSA 89.03, QED 0.72
Compound (SMILES): COc1cc(NC(=O)Nc2nccs2)cc(-c2cccnc2)c1OC
InChIKey: KNHKFZXMTYARSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 291.21 nM (pChEMBL 6.539999961853027)
Descriptors: MW 356.41, ALogP 3.87, HBA 6, HBD 2, PSA 85.37, QED 0.72
Compound (SMILES): O=C(Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1)Nc1nccs1
InChIKey: GPBSHHPSHXCRCQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 57.36 nM (pChEMBL 7.239999771118164)
Descriptors: MW 364.35, ALogP 4.87, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3nccs3)cc(C(F)(F)F)c2)cn1
InChIKey: BSBPOUGKMKGQTO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 394.38, ALogP 4.88, HBA 5, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): O=C(Nc1cc(-c2cncnc2)cc(C(F)(F)F)c1)Nc1nccs1
InChIKey: YEHNXJMBZMNSPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 86.67 nM (pChEMBL 7.059999942779541)
Descriptors: MW 365.34, ALogP 4.26, HBA 5, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): O=C(Nc1nccs1)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F
InChIKey: BVNWKOFRSDYKKW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 106.52 nM (pChEMBL 6.96999979019165)
Descriptors: MW 380.35, ALogP 4.75, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3nccs3)c2)cn1
InChIKey: NUFPUEHUEPQUBF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 390.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.38, ALogP 4.76, HBA 6, HBD 2, PSA 85.37, QED 0.63
Compound (SMILES): O=C(Nc1nccs1)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F
InChIKey: QQTMJZNCEDYJES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 68.62 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.34, ALogP 4.14, HBA 6, HBD 2, PSA 89.03, QED 0.71
Compound (SMILES): COc1cc(NC(=O)Nc2ccccn2)cc(-c2c[nH]cn2)c1OC
InChIKey: SRZKOTJEDLCNES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 33.23 nM (pChEMBL 7.480000019073486)
Descriptors: MW 339.36, ALogP 3.13, HBA 5, HBD 3, PSA 101.16, QED 0.66
Compound (SMILES): Cn1cnc(-c2cc(NC(=O)Nc3ccncc3)cc(C(F)(F)F)c2)c1
InChIKey: RCBOFGVMJMAYFN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 222.59 nM (pChEMBL 6.650000095367432)
Descriptors: MW 361.33, ALogP 4.14, HBA 4, HBD 2, PSA 71.84, QED 0.74
Compound (SMILES): Cn1cnc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3ccncc3)c2)c1
InChIKey: AUHSSWFYYYDTKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 355.15 nM (pChEMBL 6.449999809265137)
Descriptors: MW 377.33, ALogP 4.02, HBA 5, HBD 2, PSA 81.07, QED 0.72
Compound (SMILES): COc1cc(NC(=O)Nc2nccs2)cc(-c2cn(C)cn2)c1OC
InChIKey: JBQQBZKFRAJJGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 420.15 nM (pChEMBL 6.380000114440918)
Descriptors: MW 359.41, ALogP 3.2, HBA 7, HBD 2, PSA 90.3, QED 0.73
Compound (SMILES): Cn1cnc(-c2cc(NC(=O)Nc3nccs3)cc(C(F)(F)F)c2)c1
InChIKey: QVLIRLCNXYKTNQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 285.39 nM (pChEMBL 6.539999961853027)
Descriptors: MW 367.36, ALogP 4.21, HBA 5, HBD 2, PSA 71.84, QED 0.73
Compound (SMILES): O=C(CC(CC(=O)c1ccccc1O)c1ccc(O)cc1O)c1ccccc1O
InChIKey: GPBQWCDLABDXSE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate after 20 mins by spectrophotometric method
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 392.41, ALogP 4.14, HBA 6, HBD 4, PSA 115.06, QED 0.45
Compound (SMILES): O=C1CC(c2ccc(O)cc2O)Oc2ccccc21
InChIKey: FVRHKBWJCANFEG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate after 20 mins by spectrophotometric method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): CC(=O)c1c(O)ccc(C(c2ccc(O)cc2O)c2ccc(O)c(C(C)=O)c2O)c1O
InChIKey: APJMQRFNOPFGPN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate after 20 mins by spectrophotometric method
Measurement: IC50 = 16170 nM (pChEMBL 4.789999961853027)
Descriptors: MW 424.41, ALogP 3.51, HBA 8, HBD 6, PSA 155.52, QED 0.27
Compound (SMILES): O=C1CC(c2ccc(O)cc2O)Oc2cccc(O)c21
InChIKey: KGBOMXPLTHHFOD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate after 20 mins by spectrophotometric method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc(O)cc2O)oc2cccc(O)c12
InChIKey: UKDGZUZWPZNMDN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate after 20 mins by spectrophotometric method
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3ccccc3o2)cc1OC
InChIKey: ICGLDNFIXLBXNV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human Nampt using NAM as substrate after 15 mins by fluorometric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.36, ALogP 3.42, HBA 4, HBD 1, PSA 60.7, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)c2sccc2C)cc1OC
InChIKey: SPXQQFNMHIAIBR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human Nampt using NAM as substrate after 15 mins by fluorometric method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 305.4, ALogP 3.05, HBA 4, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])s2)cc1OC
InChIKey: HPBKURDZFVGNFK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human Nampt using NAM as substrate after 15 mins by fluorometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 2.65, HBA 6, HBD 1, PSA 90.7, QED 0.62
Compound (SMILES): COc1ccc(CCNC(=O)/C=C/c2ccccn2)cc1OC
InChIKey: ORJRWDHDZBPVGC-VQHVLOKHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human Nampt using NAM as substrate after 15 mins by fluorometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 2.47, HBA 4, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)CNC(=O)c2sccc2C)cc1OC
InChIKey: NFGPPVQWRAJUIZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human Nampt using NAM as substrate after 15 mins by fluorometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.45, ALogP 2.16, HBA 5, HBD 2, PSA 76.66, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)CNC(=O)c2ccc(C)s2)cc1OC
InChIKey: IZENEEXKHSGBIG-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human Nampt using NAM as substrate after 15 mins by fluorometric method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 362.45, ALogP 2.16, HBA 5, HBD 2, PSA 76.66, QED 0.75
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc2ccccc2s1
InChIKey: SGKDSHFEDNLZJQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human Nampt using NAM as substrate after 15 mins by fluorometric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 285.37, ALogP 2.92, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cc1ccsc1C(=O)NCCCn1ccnc1
InChIKey: OMNJFHFKQPHXPM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human Nampt using NAM as substrate after 15 mins by fluorometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.34, ALogP 2.07, HBA 4, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccc([N+](=O)[O-])s1
InChIKey: CYSSECGGKUJSTI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human Nampt using NAM as substrate after 15 mins by fluorometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.31, ALogP 1.67, HBA 6, HBD 1, PSA 90.06, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCn1ccnc1
InChIKey: GAGVNAMPJOVLDL-SNAWJCMRSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human Nampt using NAM as substrate after 15 mins by fluorometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.31, ALogP 1.5, HBA 4, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3ccccc3s2)cc1OC
InChIKey: XQLJHKLLLLQZDV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human Nampt using NAM as substrate after 15 mins by fluorometric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 341.43, ALogP 3.89, HBA 4, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): C[C@H]1CC=C(C(=O)O)[C@](C)(c2ccc(Cl)cc2)C1
InChIKey: ZEBWIYJPDQETPA-BONVTDFDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 264.75, ALogP 4.04, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): C[C@@]1(c2ccc(Cl)cc2)CCCC=C1C(=O)O
InChIKey: BCJFBVKDGVMZSO-AWEZNQCLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 3418 nM (pChEMBL 5.46999979019165)
Descriptors: MW 250.72, ALogP 3.79, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): C[C@@]1(c2cccc(Cl)c2)CCCC=C1C(=O)O
InChIKey: NVNFMGPSUXQRNG-AWEZNQCLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 2967 nM (pChEMBL 5.53000020980835)
Descriptors: MW 250.72, ALogP 3.79, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): COc1ccccc1[C@]1(C)CCCC=C1C(=O)O
InChIKey: UQYUUBJYPXTSQH-HNNXBMFYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.31, ALogP 3.15, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): C[C@@]1(c2cccc(C(F)(F)F)c2)CCCC=C1C(=O)O
InChIKey: DGZNLHWKVIMVNS-AWEZNQCLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.28, ALogP 4.16, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): Cc1ccc([C@]2(C)CCCC=C2C(=O)O)cc1C
InChIKey: LQNFBDBDXTXPDV-INIZCTEOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 244.33, ALogP 3.76, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): C[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC=C1C(=O)O
InChIKey: HPJBLNBLFZOWBP-AWEZNQCLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 285.17, ALogP 4.45, HBA 1, HBD 1, PSA 37.3, QED 0.87