lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1
InChIKey: ADCDUDFEGFKKQH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior icilin induction by flash luminometry
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 414.4, ALogP 6.02, HBA 1, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2c(F)cccc2C1c1ccc(C(F)(F)F)cc1
InChIKey: UBONJMYZAHEINW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior icilin induction by flash luminometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.39, ALogP 6.16, HBA 1, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2cc(F)ccc2C1c1ccc(C(F)(F)F)cc1
InChIKey: DTGRSUMIIUYHEO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior icilin induction by flash luminometry
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.39, ALogP 6.16, HBA 1, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2ccc(F)cc2C1c1ccc(C(F)(F)F)cc1
InChIKey: KQTRLXINNXNJIL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior icilin induction by flash luminometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.39, ALogP 6.16, HBA 1, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2cccc(F)c2C1c1ccc(C(F)(F)F)cc1
InChIKey: HVRHPSNLMSDOSW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior icilin induction by flash luminometry
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.39, ALogP 6.16, HBA 1, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCCCC1c1ccc(C(F)(F)F)cc1
InChIKey: PHQKXHNOXDJQAV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior icilin induction by flash luminometry
Measurement: IC50 = 2664 nM (pChEMBL 5.570000171661377)
Descriptors: MW 366.36, ALogP 5.6, HBA 1, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCCc2ccccc2C1c1ccc(C(F)(F)F)cc1
InChIKey: SJUVPIYITQNSAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior icilin induction by flash luminometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.43, ALogP 6.41, HBA 1, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1Cc2ccccc2C1c1ccc(C(F)(F)F)cc1
InChIKey: CTHXGJJLGVFRRH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior icilin induction by flash luminometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 400.38, ALogP 5.98, HBA 1, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: ADCDUDFEGFKKQH-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior icilin induction by flash luminometry
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 414.4, ALogP 6.02, HBA 1, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2ccccc2[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: ADCDUDFEGFKKQH-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior icilin induction by flash luminometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.4, ALogP 6.02, HBA 1, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(-c2cccc(F)c2)cc1Cl)NO
InChIKey: ZGGHRMDQILXCLN-VOTSOKGWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 291.71, ALogP 3.66, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(F)cc2F)cc1Cl)NO
InChIKey: LSIXAMUYZYEPTF-ZZXKWVIFSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 309.7, ALogP 3.8, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(-c2cc(F)c(F)c(F)c2)cc1Cl)NO
InChIKey: YVJZLDIILSSZKD-ONEGZZNKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 327.69, ALogP 3.94, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1Cl)NO
InChIKey: QBQVQUNVGSTBIK-DUXPYHPUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 276.52, ALogP 2.62, HBA 2, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NO
InChIKey: HMGPSDPNANTYKH-AATRIKPKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 197.62, ALogP 1.86, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1Cl)NO
InChIKey: RFGRVGGOUDEXEH-CMDGGOBGSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 273.72, ALogP 3.53, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(F)cc2)cc1Cl)NO
InChIKey: FVRUOOIARSHCJN-VMPITWQZSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 291.71, ALogP 3.66, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): Nc1ccccc1-c1ccc(/C=C/C(=O)NO)c(Cl)c1
InChIKey: GZUGTFVRQWPYIR-BQYQJAHWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 288.73, ALogP 3.11, HBA 3, HBD 3, PSA 75.35, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cc1
InChIKey: QXIUDHJWKSJYOB-RMKNXTFCSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 303.75, ALogP 3.53, HBA 3, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): COc1cccc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)c1
InChIKey: FZKTXOJWAZLFSM-BQYQJAHWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.75, ALogP 3.53, HBA 3, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cc1
InChIKey: YFBMCGILJLDVDE-CMDGGOBGSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 287.75, ALogP 3.83, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): Cc1cccc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)c1
InChIKey: LDHXJKMPWKTGKR-BQYQJAHWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.75, ALogP 3.83, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cc1Cl)NO
InChIKey: NCUPWVLXCLGSLG-VOTSOKGWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 341.72, ALogP 4.54, HBA 2, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl)NO
InChIKey: BRIDIVBDLPUCBR-VMPITWQZSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.72, ALogP 4.54, HBA 2, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3c(c2)OCO3)cc1Cl)NO
InChIKey: LQPLIDIWKBEHMB-GQCTYLIASA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 317.73, ALogP 3.25, HBA 4, HBD 2, PSA 67.79, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cc1
InChIKey: VSWGLESYJOCTMY-RMKNXTFCSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 351.81, ALogP 2.93, HBA 4, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl)NO
InChIKey: BPOGXXGNDMGKHC-VMPITWQZSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.89, ALogP 2.55, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/c2ccccc2)cc1Cl)NO
InChIKey: ZAAWHTQURVRJCZ-MVQNEBOGSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 299.76, ALogP 4.03, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): CC(C)COc1ccc(/C=C/C(=O)NO)c(Cl)c1
InChIKey: GCECAPWZSYZCRV-GQCTYLIASA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 269.73, ALogP 2.89, HBA 3, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCCC2)cc1Cl)NO
InChIKey: IGJIZGAUADZAHY-FNORWQNLSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 280.76, ALogP 2.85, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(N2CCOCC2)cc1Cl)NO
InChIKey: UMKSNUNTLTZLMW-DUXPYHPUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 282.73, ALogP 1.7, HBA 4, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(N2CCNCC2)cc1Cl)NO
InChIKey: CYPAJHONRSWYKF-DUXPYHPUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.74, ALogP 1.27, HBA 4, HBD 3, PSA 64.6, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(-c2cccnc2)cc1Cl)NO
InChIKey: DMGIYTRSTHPJCI-AATRIKPKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 274.71, ALogP 2.92, HBA 3, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(-c2cncc(Cl)c2)cc1Cl)NO
InChIKey: SLYSXNMBDQFSCK-ONEGZZNKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 309.15, ALogP 3.57, HBA 3, HBD 2, PSA 62.22, QED 0.52
Compound (SMILES): COc1cncc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)c1
InChIKey: WDIBBQANASKNHL-SNAWJCMRSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.73, ALogP 2.93, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Oc3ncccn3)cc2o1.O=C(O)C(F)(F)F
InChIKey: AHJDABIWQKKHRI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 454.49, ALogP 3.84, HBA 10, HBD 2, PSA 129.8, QED 0.41
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(O)ccc2o1.O=C(O)C(F)(F)F
InChIKey: XCATVAYITYQSEK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 376.42, ALogP 2.97, HBA 8, HBD 3, PSA 115.02, QED 0.5
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)cc2o1.O=C(O)C(F)(F)F
InChIKey: JPWUVSFXXSHCBK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.42, ALogP 2.97, HBA 8, HBD 3, PSA 115.02, QED 0.5
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cccc(O)c2o1.O=C(O)C(F)(F)F
InChIKey: CVMNZWUDYWXSCD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 376.42, ALogP 2.97, HBA 8, HBD 3, PSA 115.02, QED 0.5
Compound (SMILES): Cc1cc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2cc1O.O=C(O)C(F)(F)F
InChIKey: HQLOOMBCOVBSAM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.45, ALogP 3.27, HBA 8, HBD 3, PSA 115.02, QED 0.49
Compound (SMILES): Cc1cc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c(C)c1O.O=C(O)C(F)(F)F
InChIKey: BXVGIUVMSFXLOL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.47, ALogP 3.58, HBA 8, HBD 3, PSA 115.02, QED 0.48
Compound (SMILES): CCc1cc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2cc1O.O=C(O)C(F)(F)F
InChIKey: WWRPYAUWNSRBQQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.47, ALogP 3.53, HBA 8, HBD 3, PSA 115.02, QED 0.48
Compound (SMILES): Cc1cc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2cc1O.O=C(O)C(F)(F)F
InChIKey: BWRRHKKXPXEFIN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 390.45, ALogP 3.27, HBA 8, HBD 3, PSA 115.02, QED 0.49
Compound (SMILES): Cc1c(O)ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc12.O=C(O)C(F)(F)F
InChIKey: XOPAELQMZIYHFZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 390.45, ALogP 3.27, HBA 8, HBD 3, PSA 115.02, QED 0.49
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3cccnc3)c2o1.O=C(O)C(F)(F)F
InChIKey: DILWOELYYIFHST-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.51, ALogP 4.03, HBA 9, HBD 3, PSA 127.91, QED 0.37
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3cnccn3)c2o1.O=C(O)C(F)(F)F
InChIKey: RSZVJHAUIVZMSF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.49, ALogP 3.42, HBA 10, HBD 3, PSA 140.8, QED 0.37
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3ccccc3)c2o1.O=C(O)C(F)(F)F
InChIKey: PAJWMCVFLQXBER-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 452.52, ALogP 4.63, HBA 8, HBD 3, PSA 115.02, QED 0.36
Compound (SMILES): Nc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1.O=C(O)C(F)(F)F
InChIKey: BSLQUYJUHDAHAL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 375.44, ALogP 2.84, HBA 8, HBD 3, PSA 120.81, QED 0.47
Compound (SMILES): Nc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1.O=C(O)C(F)(F)F
InChIKey: OMCWNXNOVRFWIE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.44, ALogP 2.84, HBA 8, HBD 3, PSA 120.81, QED 0.47
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)Nc3ccccc3)cc2o1
InChIKey: XNBSXZPUCHTGOH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 494.56, ALogP 4.9, HBA 8, HBD 4, PSA 135.92, QED 0.27
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1
InChIKey: FOXHUTRESMALLQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.53, ALogP 2.63, HBA 9, HBD 3, PSA 140.96, QED 0.42
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2o1
InChIKey: KYSXILVPHTYTKQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 533.59, ALogP 4.2, HBA 9, HBD 3, PSA 140.96, QED 0.29
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3ccc(F)cc3)cc2o1
InChIKey: VLVHQBFVVDATII-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 469.52, ALogP 5.14, HBA 8, HBD 3, PSA 106.82, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)cc1
InChIKey: QHJAGBLQKDHNBD-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 572.65, ALogP 4.08, HBA 10, HBD 4, PSA 170.06, QED 0.23
Compound (SMILES): Cn1cc(-c2cnc(N)c(-c3nc4ccc(Cl)cc4o3)c2)cn1.O=C(O)C(F)(F)F
InChIKey: GFQDEXPXEBRVHG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 325.76, ALogP 3.53, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): CN1CCC(n2cc(-c3cnc(N)c(-c4nc5ccc(F)cc5o4)c3)cn2)CC1.O=C(O)C(F)(F)F
InChIKey: SQTYGXUFOBVAAJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.44, ALogP 3.74, HBA 7, HBD 1, PSA 86, QED 0.57
Compound (SMILES): Nc1ncc(-c2cnn(C3CCN(CCO)CC3)c2)cc1-c1nc2ccc(F)cc2o1.O=C(O)C(F)(F)F
InChIKey: ISYYSNKMMKYTED-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.46, ALogP 3.1, HBA 8, HBD 2, PSA 106.23, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccc(Cl)cc5o4)c3)cn2)CC1.O=C(O)C(F)(F)F
InChIKey: PBZFFTRMKMFIHK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 436.9, ALogP 4.17, HBA 7, HBD 1, PSA 103.07, QED 0.52
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5cc(O)c(C)cc5o4)c3)cn2)CC1.O=C(O)C(F)(F)F
InChIKey: SQNUPBBRIIIPOR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 432.48, ALogP 3.53, HBA 8, HBD 2, PSA 123.3, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5c(C)c(O)c(C)cc5o4)c3)cn2)CC1.O=C(O)C(F)(F)F
InChIKey: NIKZLQCTIMNCPH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 446.51, ALogP 3.84, HBA 8, HBD 2, PSA 123.3, QED 0.49
Compound (SMILES): Nc1ncc(-c2cnn(CCO)c2)cc1-c1nc2cccc(-c3ccccn3)c2o1.O=C(O)C(F)(F)F
InChIKey: DCYBANCJYYUEKJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 398.43, ALogP 3.39, HBA 8, HBD 2, PSA 115.88, QED 0.47
Compound (SMILES): Cn1cc(-c2cnc(N)c(-c3nc4cccc(-c5ccccn5)c4o3)c2)cn1.O=C(O)C(F)(F)F
InChIKey: QTKFKWWJEOVYJB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.4, ALogP 3.93, HBA 7, HBD 1, PSA 95.65, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1
InChIKey: XKXYRXXCVLIHQY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 417.47, ALogP 3.22, HBA 8, HBD 3, PSA 123.89, QED 0.47
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3ccn4CCC(=O)O)no2)cc1Cl
InChIKey: JWIKJHGBIFHLPM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 425.87, ALogP 5.27, HBA 6, HBD 1, PSA 90.38, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3c(Cl)cn4CCC(=O)O)no2)cc1Cl
InChIKey: YHRPPRVBABKUAH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 460.32, ALogP 5.93, HBA 6, HBD 1, PSA 90.38, QED 0.37
Compound (SMILES): CC(C)Oc1ccc(-c2nc3cc(CCCCC(=O)O)cnc3o2)cc1Cl
InChIKey: KVYGLOPNGDNBCD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.85, ALogP 5.13, HBA 5, HBD 1, PSA 85.45, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(-c2nc3cc(C(=O)O)cnc3o2)cc1Cl
InChIKey: GIPLGGPOGWHPSQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 332.74, ALogP 4.03, HBA 5, HBD 1, PSA 85.45, QED 0.78
Compound (SMILES): CC(C)Oc1ccc(-c2nc3cc(CC(=O)O)cnc3o2)cc1Cl
InChIKey: OSXZZGVSHYOKTM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 346.77, ALogP 3.96, HBA 5, HBD 1, PSA 85.45, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(-c2nc3cc(CCC(=O)O)cnc3o2)cc1Cl
InChIKey: VPQCOTNQPANAJR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor assessed as calcium mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.8, ALogP 4.35, HBA 5, HBD 1, PSA 85.45, QED 0.7
Compound (SMILES): CC(C)Oc1ccc(-c2nc3cc(CCCC(=O)O)cnc3o2)cc1Cl
InChIKey: JZPZJFJDBMHNLH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.82, ALogP 4.74, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): CC(C)Oc1ccc(-c2nc3cc(CCCCCC(=O)O)cnc3o2)cc1Cl
InChIKey: HPVBLXVXTCFNHX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.88, ALogP 5.52, HBA 5, HBD 1, PSA 85.45, QED 0.47
Compound (SMILES): CC(C)Oc1ncc(-c2nc3cc(CCCCCC(=O)O)cnc3o2)cc1Cl
InChIKey: IBHMMTJLOXVVIE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.87, ALogP 4.91, HBA 6, HBD 1, PSA 98.34, QED 0.51
Compound (SMILES): CC(C)Oc1ccc(-c2nc3cc(CCCCCC(=O)O)cnc3o2)cc1C(F)(F)F
InChIKey: UGRYYIZYUVXYOF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.43, ALogP 5.88, HBA 5, HBD 1, PSA 85.45, QED 0.42
Compound (SMILES): CC(C)Oc1ncc(-c2nc3cc(CCCCCC(=O)O)cnc3o2)cc1C(F)(F)F
InChIKey: KDPNCIKLTGSTOJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 437.42, ALogP 5.28, HBA 6, HBD 1, PSA 98.34, QED 0.45
Compound (SMILES): O=C(O)CCCCCc1cnc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIKey: NDSQKIQQCVKFGZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 454.45, ALogP 6.76, HBA 4, HBD 1, PSA 76.22, QED 0.3
Compound (SMILES): O=C(O)CCCCCc1cnc2oc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)nc2c1
InChIKey: RCBLRDYHKFVCHI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.48, ALogP 6.82, HBA 5, HBD 1, PSA 76.22, QED 0.29
Compound (SMILES): O=C(O)CCCCCc1cnc2sc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIKey: KHCLQBHPURUBGW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.52, ALogP 7.23, HBA 4, HBD 1, PSA 63.08, QED 0.28
Compound (SMILES): O=C(O)CCCCCc1ccn2cc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIKey: PQYSSMAVSNAZEA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.48, ALogP 6.87, HBA 3, HBD 1, PSA 54.6, QED 0.3
Compound (SMILES): O=C(O)CCCCCc1ccn2nc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIKey: BKTPFRJQIFQRSG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.46, ALogP 6.27, HBA 4, HBD 1, PSA 67.49, QED 0.32
Compound (SMILES): O=C(O)CCCCCc1ccc2[nH]c(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2c1
InChIKey: ZQIMYVVBIPAWDQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.49, ALogP 7.71, HBA 1, HBD 2, PSA 53.09, QED 0.27
Compound (SMILES): O=C(O)CCCCCc1cn2cc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2s1
InChIKey: BPQYCMAYHJMHPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.51, ALogP 6.94, HBA 4, HBD 1, PSA 54.6, QED 0.29
Compound (SMILES): O=C(O)CCCCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIKey: ZUGDFYWLLOUSMD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 453.46, ALogP 7.37, HBA 3, HBD 1, PSA 63.33, QED 0.28
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: OWXBJAPOSQSWAO-UHFFFAOYSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1)
UniProt: P15682
Assay: Binding affinity to influenza A virus Nucleoprotein assessed as dissociation constant by SPR analysis
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.86, ALogP 4.17, HBA 6, HBD 0, PSA 92.72, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(C)c(/C=C/C(=O)c3ccncc3)c2c1
InChIKey: UPJCYXIOWHZRLU-GQCTYLIASA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Binding affinity to PIKfyve (unknown origin) assessed as dissociation constant by KINOMEscan profiling method
Measurement: Kd = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 292.34, ALogP 3.78, HBA 3, HBD 1, PSA 54.98, QED 0.59
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CCCCC4)nn23)cc1
InChIKey: PVKRXEQHNSCYHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluorescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 361.37, ALogP 4.55, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): Nc1cncc(-c2ccc3noc(-c4ccc(C(F)(F)F)cc4)c3c2)n1
InChIKey: LNGSRZSOKXVVCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 356.31, ALogP 4.55, HBA 5, HBD 1, PSA 77.83, QED 0.57
Compound (SMILES): N#CC1C(=O)c2ccccc2C1=O
InChIKey: GKEKUQYTCADDSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 171.15, ALogP 1.21, HBA 3, HBD 0, PSA 57.93, QED 0.55
Compound (SMILES): NC(=O)c1ccc2cccc(O)c2n1
InChIKey: SDLPADBAAMHWQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 188.19, ALogP 1.04, HBA 3, HBD 2, PSA 76.21, QED 0.7
Compound (SMILES): O=c1cc(O)c2cc(Br)ccc2o1
InChIKey: KNMCTCABMSGXGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 241.04, ALogP 2.26, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=C(c1ccco1)c1c[nH]c2ccccc12
InChIKey: ZGNXEAXRPSISJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 211.22, ALogP 2.99, HBA 2, HBD 1, PSA 46, QED 0.66
Compound (SMILES): Oc1ccc(Cl)cc1-c1cc[nH]n1
InChIKey: DMGLUMYOLOAXJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 194.62, ALogP 2.44, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): N[C@H]1CC[C@H](Nc2cncc(-c3cccc(/C=C4\SC(=O)NC4=O)c3)n2)CC1
InChIKey: UKPXIONZHWFMAU-MDYDWWASSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 395.49, ALogP 3.15, HBA 7, HBD 3, PSA 110, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ALLFOBCVMVMHJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 528.62, ALogP 3.81, HBA 8, HBD 2, PSA 106.17, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N(C)C)cc4OC)nc32)c1
InChIKey: JKYJOELEQGFEIS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.54, ALogP 4.12, HBA 7, HBD 2, PSA 102.93, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCCC5)cc4OC)nc32)c1
InChIKey: LVNSLWQSIRXKLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 513.6, ALogP 5.05, HBA 7, HBD 2, PSA 102.93, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc32)c1
InChIKey: MYGPUCMHVBVSTH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 515.57, ALogP 3.89, HBA 8, HBD 2, PSA 112.16, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCN(C)CC5)cc4OC)nc32)c1
InChIKey: VQXJJEGSNGGQJK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 542.64, ALogP 4.2, HBA 8, HBD 2, PSA 106.17, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cn1
InChIKey: GPTQGGZOIATMHU-GQCTYLIASA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 304.73, ALogP 2.93, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): COc1cc(C)c(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cn1
InChIKey: FMHZRNRTCFOUKK-AATRIKPKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 318.76, ALogP 3.24, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): COc1ncccc1-c1ccc(/C=C/C(=O)NO)c(Cl)c1
InChIKey: ISBQCHMDSNEMHW-VOTSOKGWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 304.73, ALogP 2.93, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)c(OC)n1
InChIKey: OGLLCXPHDSBQEM-FNORWQNLSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.76, ALogP 2.94, HBA 5, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): COc1ncc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cc1Cl
InChIKey: GIDDCXXYFMKRQG-SNAWJCMRSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.18, ALogP 3.58, HBA 4, HBD 2, PSA 71.45, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(-c2cnc3ccccc3c2)cc1Cl)NO
InChIKey: NASZMBLUSZLOQB-BQYQJAHWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.77, ALogP 4.07, HBA 3, HBD 2, PSA 62.22, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccncc2)cc1Cl)NO
InChIKey: RZWYRCWXFXFNGY-ONEGZZNKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 274.71, ALogP 2.92, HBA 3, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(-c2cncnc2)cc1Cl)NO
InChIKey: WTSXZWIBAJOQHI-ONEGZZNKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.7, ALogP 2.32, HBA 4, HBD 2, PSA 75.11, QED 0.51
Compound (SMILES): COc1ncc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cn1
InChIKey: VQSFRRQOXHHNNQ-SNAWJCMRSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.72, ALogP 2.32, HBA 5, HBD 2, PSA 84.34, QED 0.51
Compound (SMILES): CN(C)c1ccc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cn1
InChIKey: PZMLRWUSJWAIAG-SOFGYWHQSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 73200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 317.78, ALogP 2.99, HBA 4, HBD 2, PSA 65.46, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cn1
InChIKey: SRLHWHKOFGIPQO-FNORWQNLSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 331.76, ALogP 2.28, HBA 4, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(/C=C/C(=O)NO)c(Cl)c3)cn2)CC1
InChIKey: FLGPYKQRTNDTJH-FNORWQNLSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 372.86, ALogP 2.67, HBA 5, HBD 2, PSA 68.7, QED 0.49
Compound (SMILES): Cn1nccc1-c1ccc(/C=C/C(=O)NO)c(Cl)c1
InChIKey: SSHNNKQSKNSBDI-SNAWJCMRSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 277.71, ALogP 2.26, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cn1
InChIKey: WJBYDSIERMGTTF-SNAWJCMRSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.71, ALogP 2.26, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): Cn1cncc1-c1ccc(/C=C/C(=O)NO)c(Cl)c1
InChIKey: VPLDCPLLFWJGIN-SNAWJCMRSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.71, ALogP 2.26, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): Cc1noc(C)c1-c1ccc(/C=C/C(=O)NO)c(Cl)c1
InChIKey: ISIYPXHNZZIKMU-AATRIKPKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 292.72, ALogP 3.13, HBA 4, HBD 2, PSA 75.36, QED 0.52