lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc([N+](=O)[O-])cc4)s2)N3C)cc1
InChIKey: JERGWFJDGWCPDJ-GNXKAVGDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc([N+](=O)[O-])c4)s2)N3C)cc1
InChIKey: UYCWPYLNAMMOLO-NQAVQENRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3cnc4ccccc4c3)ncn2)cc1
InChIKey: QFAWXBAAZMAAPR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: WXJHOKNCTBSTEM-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 9.85 nM (pChEMBL 8.010000228881836)
Descriptors: MW 555.45, ALogP 4.41, HBA 5, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: OCRBUZYTFNEEGD-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 493.54, ALogP 2.75, HBA 7, HBD 1, PSA 117.11, QED 0.5
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: ZUPAARUJOOKFLI-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 556.44, ALogP 3.81, HBA 6, HBD 0, PSA 96.88, QED 0.41
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: QPUCXRHTRZYTHM-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 434.48, ALogP 2.67, HBA 6, HBD 1, PSA 123.29, QED 0.57
Compound (SMILES): CN1C(=O)C(=C(C#N)C#N)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIKey: AOMIEFGRQXLEGT-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 119.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 448.5, ALogP 2.7, HBA 6, HBD 0, PSA 114.5, QED 0.51
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: CNRQFHSEEJMLKI-QHCPKHFHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 524.6, ALogP 4.27, HBA 6, HBD 0, PSA 114.5, QED 0.34
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: RJRPHOZHPSJWDG-QFIPXVFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 540.6, ALogP 3.97, HBA 7, HBD 1, PSA 134.73, QED 0.35
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: XQVKFBHLQLXESM-QHCPKHFHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 603.5, ALogP 5.03, HBA 6, HBD 0, PSA 114.5, QED 0.28
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: ZETOPGLMQYFZNJ-QFIPXVFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 525.59, ALogP 3.66, HBA 7, HBD 0, PSA 127.39, QED 0.34
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: SGCCOMRNSQLMBS-NRFANRHFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 541.59, ALogP 3.37, HBA 8, HBD 1, PSA 147.62, QED 0.35
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: SUOKKLHLOJQAFP-QFIPXVFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 604.49, ALogP 4.42, HBA 7, HBD 0, PSA 127.39, QED 0.29
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: GCMPIGBMARKLRF-QFIPXVFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 555.62, ALogP 3.67, HBA 8, HBD 0, PSA 136.62, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: LAVPLSGMUSPWHO-BQUSRXHISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 404.58, ALogP 5.86, HBA 4, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)c(Cl)c4)s2)N3C)cc1
InChIKey: FOMAEAAMXSBAJG-LANGDILFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.44, ALogP 7.16, HBA 3, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3cc4ccccc4cn3)ncn2)cc1
InChIKey: FTAYTJSMHFHNFH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3ccc4ccccc4n3)ncn2)cc1
InChIKey: XTVGLEJJISKRJQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3cccc4cccnc34)ncn2)cc1
InChIKey: MWBFGQRKOLHTKZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3cccc4ccncc34)ncn2)cc1
InChIKey: ZLUDHHHVHKPTRK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3cccc4cnccc34)ncn2)cc1
InChIKey: HIUCBKNFZVMJTK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3cccc4ncccc34)ncn2)cc1
InChIKey: FDQIQFBTUAZEDG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3ccnc4ccccc34)ncn2)cc1
InChIKey: CCSLVONYNNJBDZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3cncc4ccccc34)ncn2)cc1
InChIKey: AXEITQQCYRNOAJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3nccc4ccccc34)ncn2)cc1
InChIKey: ZUHBJVZDIGOZKR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): Oc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: KZUFJUZSABLGKS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 383.33, ALogP 5.21, HBA 5, HBD 1, PSA 68.13, QED 0.53
Compound (SMILES): COc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: FSYUCUUPKZTXOP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 397.36, ALogP 5.51, HBA 5, HBD 0, PSA 57.13, QED 0.45
Compound (SMILES): CNc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: TVPIXDBQIOAONG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 396.37, ALogP 5.54, HBA 5, HBD 1, PSA 59.93, QED 0.49
Compound (SMILES): CN(C)c1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: OVQYVMZSOOXJSB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 410.4, ALogP 5.57, HBA 5, HBD 0, PSA 51.14, QED 0.44
Compound (SMILES): Nc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: XEBBMEXBEQLSSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 382.35, ALogP 5.09, HBA 5, HBD 1, PSA 73.92, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: WQDDBWMJCNRULN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.38, ALogP 5.46, HBA 5, HBD 1, PSA 77, QED 0.47
Compound (SMILES): Nc1ncc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: HEWLFIQAUUHYHC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.33, ALogP 4.48, HBA 6, HBD 1, PSA 86.81, QED 0.56
Compound (SMILES): Nc1cnc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: HAZOQFLLNDJKJA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.33, ALogP 4.48, HBA 6, HBD 1, PSA 86.81, QED 0.56
Compound (SMILES): Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2[nH]c1=O
InChIKey: ODCJPRNNQFZRPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 399.33, ALogP 3.77, HBA 6, HBD 2, PSA 106.78, QED 0.54
Compound (SMILES): Nc1nc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2[nH]c1=O
InChIKey: CORBDYOIGBQLNW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 399.33, ALogP 3.77, HBA 6, HBD 2, PSA 106.78, QED 0.54
Compound (SMILES): Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: IUSOBMHCOYGJSN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 388.37, ALogP 5.15, HBA 6, HBD 1, PSA 73.92, QED 0.53
Compound (SMILES): CC(=O)N(C)c1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: CEQNPTOENYXLKX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.44, ALogP 5.55, HBA 6, HBD 0, PSA 68.21, QED 0.41
Compound (SMILES): CCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: VWEPXTQGIQQGHR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.44, ALogP 5.91, HBA 6, HBD 1, PSA 77, QED 0.41
Compound (SMILES): CC(C)C(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: DSLVKDCMNYUHBN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 458.47, ALogP 6.16, HBA 6, HBD 1, PSA 77, QED 0.39
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]1CP(=O)(O)O
InChIKey: RACNCOSUCJNQDH-UCORVYFPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 receptor expressed in HEK 293 cells assessed as effect on inositol phosphate production
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 195.11, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H]1CP(=O)(O)O
InChIKey: RACNCOSUCJNQDH-WUJLRWPWSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 receptor expressed in HEK 293 cells assessed as effect on inositol phosphate production
Measurement: EC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 195.11, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1
InChIKey: MPXTYZZFIJTPPA-MKQTXCTDSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 873.05, ALogP 4.02, HBA 15, HBD 5, PSA 216.97, QED 0.14
Compound (SMILES): O=C(NC1CCCCC1)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1
InChIKey: HNQCVIGOPRZZGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-559440 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 414.34, ALogP 5.91, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)NC2CCCCC2)cn1-c1ccc(Cl)cc1
InChIKey: CBCVCXIOKPCZSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-559440 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.92, ALogP 5.56, HBA 3, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): O=C(NC1CCCCC1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: IMULKGNJBJYZHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-559440 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.78, ALogP 5.53, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1
InChIKey: YANPAVHFFWLLEL-ICSRJNTNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-559440 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 430.33, ALogP 4.88, HBA 4, HBD 2, PSA 67.15, QED 0.62
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1
InChIKey: OWLDJASELBBGJT-HKUYNNGSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-559440 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.31, ALogP 4.49, HBA 4, HBD 2, PSA 67.15, QED 0.66
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1
InChIKey: AQLBSQIWQHCSHE-PKTZIBPZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-559440 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.35, ALogP 5.23, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1
InChIKey: AQLBSQIWQHCSHE-XZOQPEGZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-559440 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 464.35, ALogP 5.23, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): CCc1c(C(=O)N[C@H]2CCCC[C@@H]2O)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: WMNURCXVCQHWLM-FPOVZHCZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-559440 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 458.39, ALogP 5.44, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): CCCc1c(C(=O)N[C@H]2CCCC[C@@H]2O)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: NCWAUMZDRVRELN-UNMCSNQZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-559440 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 472.42, ALogP 5.83, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): CCc1c(C(=O)N[C@H]2CCCC[C@@H]2O)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1
InChIKey: COJKTNQUODKGBZ-FPOVZHCZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-559440 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 502.84, ALogP 5.55, HBA 4, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): CO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: HNEGWPKTEZTPSB-WGOQTCKBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.48, ALogP 4.54, HBA 6, HBD 1, PSA 94.15, QED 0.38
Compound (SMILES): CCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: HYYOQUHDAOEILR-WPWMEQJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.51, ALogP 4.93, HBA 6, HBD 1, PSA 94.15, QED 0.34
Compound (SMILES): CCCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: LOLUDBQZBNIHFI-MTDXEUNCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 450.54, ALogP 5.32, HBA 6, HBD 1, PSA 94.15, QED 0.23
Compound (SMILES): C/C(=N\OCC(C)C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: RNSUEJRAULJYDR-VUTHCHCSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 464.56, ALogP 5.56, HBA 6, HBD 1, PSA 94.15, QED 0.28
Compound (SMILES): CCCCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: WBPYSIGQTKIARR-VUTHCHCSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.56, ALogP 5.71, HBA 6, HBD 1, PSA 94.15, QED 0.2
Compound (SMILES): C/C(=N\OCC1CC1)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: GGYGEWKZGRFPEZ-RDRPBHBLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 462.55, ALogP 5.32, HBA 6, HBD 1, PSA 94.15, QED 0.29
Compound (SMILES): CC/C(=N\OC)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: XYTJOTIBVYKENU-HPNDGRJYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 436.51, ALogP 4.93, HBA 6, HBD 1, PSA 94.15, QED 0.34
Compound (SMILES): CCO/N=C(\CC)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: GJLDQOIJTGQIJG-WEMUOSSPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.54, ALogP 5.32, HBA 6, HBD 1, PSA 94.15, QED 0.3
Compound (SMILES): C/C(=N\OCc1ccc(F)cc1)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: XXZBELJQKKGJRL-FMFFXOCNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 516.57, ALogP 6.25, HBA 6, HBD 1, PSA 94.15, QED 0.18
Compound (SMILES): C/C(=N/OCc1ccc(F)cc1)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: XXZBELJQKKGJRL-UCMJSZAQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 516.57, ALogP 6.25, HBA 6, HBD 1, PSA 94.15, QED 0.18
Compound (SMILES): CCO/N=C(\C)C(Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: PPFAWXJDMFHVLA-WGOQTCKBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 422.48, ALogP 4.88, HBA 6, HBD 1, PSA 94.15, QED 0.37
Compound (SMILES): CCCO/N=C(\C)C(Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: YAWURVGPVQWWHE-WPWMEQJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.51, ALogP 5.27, HBA 6, HBD 1, PSA 94.15, QED 0.25
Compound (SMILES): CCO/N=C(\C)C(Cc1ccc(OCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O
InChIKey: PDJDJLSWRMOUQW-JFLMPSFJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.47, ALogP 5.02, HBA 6, HBD 1, PSA 94.15, QED 0.35
Compound (SMILES): CCCO/N=C(\C)C(Cc1ccc(OCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O
InChIKey: USFZPVXMDJOCAW-LQKURTRISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 454.5, ALogP 5.41, HBA 6, HBD 1, PSA 94.15, QED 0.24
Compound (SMILES): C/C(=N\OCCF)C(Cc1ccc(OCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O
InChIKey: RFUAMNVBTKKVMN-RWPZCVJISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.46, ALogP 4.97, HBA 6, HBD 1, PSA 94.15, QED 0.25
Compound (SMILES): CCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O
InChIKey: BOUVSJWKRSSLFE-LQKURTRISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 454.5, ALogP 5.07, HBA 6, HBD 1, PSA 94.15, QED 0.32
Compound (SMILES): CCCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O
InChIKey: DZBJSHNAIAZMJV-STBIYBPSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.53, ALogP 5.46, HBA 6, HBD 1, PSA 94.15, QED 0.22
Compound (SMILES): C/C(=N\OCCF)C(Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O
InChIKey: JOEZILCXUGREHZ-MUFRIFMGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 472.49, ALogP 5.02, HBA 6, HBD 1, PSA 94.15, QED 0.23
Compound (SMILES): CCO/N=C(\C)C(Cc1ccc(OCc2nc(C(C)C)oc2C)cc1)C(=O)O
InChIKey: MFKFQVDTDFBZAZ-OEAKJJBVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 388.46, ALogP 4.34, HBA 6, HBD 1, PSA 94.15, QED 0.48
Compound (SMILES): CCCO/N=C(\C)C(Cc1ccc(OCc2nc(C(C)C)oc2C)cc1)C(=O)O
InChIKey: AYVUYHUXEIXGSQ-BUVRLJJBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 402.49, ALogP 4.73, HBA 6, HBD 1, PSA 94.15, QED 0.33
Compound (SMILES): CCO/N=C(\C)C(Cc1ccc(OCCc2nc(C(C)C)oc2C)cc1)C(=O)O
InChIKey: IQWIIYXELSKEMG-BUVRLJJBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 402.49, ALogP 4.38, HBA 6, HBD 1, PSA 94.15, QED 0.44
Compound (SMILES): CCCO/N=C(\C)C(Cc1ccc(OCCc2nc(C(C)C)oc2C)cc1)C(=O)O
InChIKey: XYLAYNPPVRLQIB-PCLIKHOPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.52, ALogP 4.77, HBA 6, HBD 1, PSA 94.15, QED 0.3
Compound (SMILES): Cc1cc(-c2ccccc2)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: ZUMICAGHFTUJTI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.54, ALogP 5.22, HBA 6, HBD 1, PSA 63.17, QED 0.44
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: OTTCBLPTHPBEEX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 494.43, ALogP 6.53, HBA 6, HBD 1, PSA 63.17, QED 0.32
Compound (SMILES): Cc1cc(-c2ccccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: NYEBJLYZEHKODB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 459.98, ALogP 5.87, HBA 6, HBD 1, PSA 63.17, QED 0.37
Compound (SMILES): CC(=O)Nc1nc(C(CCN2CCC3(C=Cc4ccccc43)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: JRZCODWVRVCQHW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-stimulated chemotaxis in monocytes transfected with human CCR2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 636.66, ALogP 6.99, HBA 5, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): CC(=O)Nc1nc(C(CCN2CCC3(C=Cc4ccccc43)[C@@H](C)C2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: KOQXGZHDIQDDAK-SMHJWLORSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-stimulated chemotaxis in monocytes transfected with human CCR2
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 650.69, ALogP 7.24, HBA 5, HBD 2, PSA 74.33, QED 0.25
Compound (SMILES): Clc1cccc(Cl)c1-c1ccc2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: JLUYEHQTDKZZBX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 480.4, ALogP 6.22, HBA 6, HBD 1, PSA 63.17, QED 0.34
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2c1
InChIKey: DYHVAHJSHIYCLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human recombinant Yes using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 516.67, ALogP 4.73, HBA 7, HBD 2, PSA 100.11, QED 0.35
Compound (SMILES): Cc1cc(-c2c(O)cccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: WQACVRFKZIYHIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 539.06, ALogP 4.48, HBA 8, HBD 3, PSA 120.34, QED 0.3
Compound (SMILES): Cc1cc(-c2cc(N)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: FSHQMSATUUIMTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538.08, ALogP 4.35, HBA 8, HBD 3, PSA 126.13, QED 0.28
Compound (SMILES): Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1c(C)cccc1C
InChIKey: BSJIKWAUGXTMRQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 516.67, ALogP 4.73, HBA 7, HBD 2, PSA 100.11, QED 0.35
Compound (SMILES): Cc1ccccc1-c1cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc2cc1C
InChIKey: RMUPVRXJXNJUAA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 502.64, ALogP 4.43, HBA 7, HBD 2, PSA 100.11, QED 0.37
Compound (SMILES): Cc1cc(F)ccc1-c1cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc2cc1C
InChIKey: JUGGLTJXSGBAFT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.63, ALogP 4.57, HBA 7, HBD 2, PSA 100.11, QED 0.35
Compound (SMILES): CC(=O)Nc1nc([C@H](CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: OQHYZEOWQMXHCP-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-stimulated chemotaxis in monocytes transfected with human CCR2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 612.64, ALogP 6.81, HBA 5, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): CNC(=O)Nc1nc([C@H](CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: LIXMBCYLTAANQS-QHCPKHFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-stimulated chemotaxis in monocytes transfected with human CCR2
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 627.66, ALogP 6.6, HBA 5, HBD 3, PSA 86.36, QED 0.23
Compound (SMILES): CC(=O)Nc1nc([C@H](CCN2CCC3(C=Cc4ccccc43)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: JRZCODWVRVCQHW-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-stimulated chemotaxis in monocytes transfected with human CCR2
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 636.66, ALogP 6.99, HBA 5, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCN(C)CC4)cc3)nnc2c1
InChIKey: LRRYSZJODUIJIM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.63, ALogP 4.99, HBA 7, HBD 1, PSA 66.41, QED 0.4
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCN4CCN(C)CC4)c3)nnc2c1
InChIKey: LARRSIBKNUNYRQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.63, ALogP 4.99, HBA 7, HBD 1, PSA 66.41, QED 0.4
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccnc(OCCN4CCCC4)c3)nnc2c1
InChIKey: YHHHJKZCRBUOTD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 454.58, ALogP 5.23, HBA 7, HBD 1, PSA 76.06, QED 0.41
Compound (SMILES): CNC(=O)Nc1nc([C@@H](CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: LIXMBCYLTAANQS-HSZRJFAPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-stimulated chemotaxis in monocytes transfected with human CCR2
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 627.66, ALogP 6.6, HBA 5, HBD 3, PSA 86.36, QED 0.23
Compound (SMILES): CC(=O)Nc1nc([C@@H](CCN2CCC3(C=Cc4ccccc43)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: JRZCODWVRVCQHW-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-stimulated chemotaxis in monocytes transfected with human CCR2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 636.66, ALogP 6.99, HBA 5, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): CNc1cc(-c2c(C)cccc2C)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: VPQXLOMEHCTHBL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 468.61, ALogP 5.57, HBA 7, HBD 2, PSA 75.2, QED 0.35
Compound (SMILES): CC(=O)Nc1cc(-c2c(C)cccc2C)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: BCAHGWFHBBMPHP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 496.62, ALogP 5.49, HBA 7, HBD 2, PSA 92.27, QED 0.33
Compound (SMILES): Cc1cccc(C)c1-c1cc(NS(C)(=O)=O)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YEMPBTUCYHTLFL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.67, ALogP 4.9, HBA 8, HBD 2, PSA 109.34, QED 0.31
Compound (SMILES): C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(NC(=O)c3ccccc3)n2)CC[C@]12C=Cc1ccccc12
InChIKey: DJZGCVPXKKXFCC-KEHMHDMQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 expressed in monocytes
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 712.76, ALogP 8.53, HBA 5, HBD 2, PSA 74.33, QED 0.17
Compound (SMILES): C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(NC(=O)Cc3ccccc3)n2)CC[C@]12C=Cc1ccccc12
InChIKey: UXWASFWFYFPAIK-ZDOBVXEZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 expressed in monocytes
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 726.79, ALogP 8.46, HBA 5, HBD 2, PSA 74.33, QED 0.16
Compound (SMILES): C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(NC(=O)Cc3cccs3)n2)CC[C@]12C=Cc1ccccc12
InChIKey: SSLRKYCBEPQPOB-DHYFXEGDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 expressed in monocytes
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 732.82, ALogP 8.52, HBA 6, HBD 2, PSA 74.33, QED 0.16
Compound (SMILES): C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(NC(=O)Cc3ccccn3)n2)CC[C@]12C=Cc1ccccc12
InChIKey: AAMCCXZHVCUGJS-KEHMHDMQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 expressed in monocytes
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 727.77, ALogP 7.85, HBA 6, HBD 2, PSA 87.22, QED 0.16
Compound (SMILES): C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(NC(=O)c3cccnc3)n2)CC[C@]12C=Cc1ccccc12
InChIKey: QWNVTHCYECOXOH-DHYFXEGDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 expressed in monocytes
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 713.75, ALogP 7.92, HBA 6, HBD 2, PSA 87.22, QED 0.17
Compound (SMILES): CC(C(=O)Nc1nc(C(CCN2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1)c1ccccc1
InChIKey: JWKLHPJIQARGDH-NYQRLVHPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 expressed in monocytes
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 740.81, ALogP 9.02, HBA 5, HBD 2, PSA 74.33, QED 0.16
Compound (SMILES): C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(NC(=O)C3Cc4ccccc43)n2)CC[C@]12C=Cc1ccccc12
InChIKey: RLNPOKFCWGHIDM-NRUNXBEZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 expressed in monocytes
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 738.8, ALogP 8.56, HBA 5, HBD 2, PSA 74.33, QED 0.17
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: UOPZGBKCQNVSIP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 487.56, ALogP 5.26, HBA 6, HBD 1, PSA 104.71, QED 0.4
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)[O-])[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O.[Na+]
InChIKey: MWESFEYZPAHLCJ-NHDYRKAGSA-M
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of candida albicans isocitrate lyase
Measurement: IC50 = 70200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 548.79, ALogP 7.77, HBA 5, HBD 3, PSA 104.06, QED 0.15
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O
InChIKey: JZTPEJICPYCDGH-JWMGXGOZSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of His-tagged human reticulocyte 15-lipoxygenase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.72, ALogP 7.94, HBA 3, HBD 3, PSA 60.69, QED 0.25
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIKey: BPAOIWJIBRXDOC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 323.35, ALogP 2.94, HBA 3, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): C=Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIKey: GAPRZMDRSXTQPM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.36, ALogP 3.28, HBA 3, HBD 2, PSA 83.47, QED 0.88
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIKey: MGUQWAOYPINSIT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 337.37, ALogP 3.2, HBA 3, HBD 2, PSA 83.47, QED 0.88
Compound (SMILES): CCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIKey: DQYDSZQNUYITOI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 351.4, ALogP 3.59, HBA 3, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): Cc1c(CO)ccc(NS(=O)(=O)c2ccc(F)cc2)c1C(=O)O
InChIKey: QQJCQNCWGQUXSD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.34, ALogP 2.13, HBA 4, HBD 3, PSA 103.7, QED 0.77
Compound (SMILES): Cc1c(C(C)O)ccc(NS(=O)(=O)c2ccc(F)cc2)c1C(=O)O
InChIKey: HOBAZBKVMNJTCP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.37, ALogP 2.69, HBA 4, HBD 3, PSA 103.7, QED 0.77