lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nncs1
InChIKey: QUVXRHLPGVMXRU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 274.39, ALogP 3.91, HBA 4, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)s1
InChIKey: PVCCIDZCPLBVCC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 351.48, ALogP 4.98, HBA 5, HBD 0, PSA 55.74, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccco2)s1
InChIKey: CLZMSEHWSJFOKL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 340.45, ALogP 5.17, HBA 5, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: VDQSLQKXLFUICN-PGXCWKBOSA-J
Target: Ectonucleoside triphosphate diphosphohydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35795
Assay: Inhibition of rat NTPDase 2
Measurement: Ki = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 510.4, ALogP 2.03, HBA 10, HBD 5, PSA 237.52, QED 0.15
Compound (SMILES): O=c1ccc(Cc2ccc(Cl)c(Oc3ccccc3)c2)n[nH]1
InChIKey: NKRZKLDFWPXDNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by scintillation counting assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 312.76, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): Cc1cc(Cc2ccc(Cl)c(Oc3ccccc3)c2)n[nH]c1=O
InChIKey: DCHOIDYLLIQULP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by scintillation counting assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 326.78, ALogP 4.11, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): O=c1ccc(Cc2ccc(Cl)c(Oc3ccccc3)c2F)n[nH]1
InChIKey: NOVPOXGMADEKPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by scintillation counting assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 330.75, ALogP 3.95, HBA 3, HBD 1, PSA 54.98, QED 0.79
Compound (SMILES): N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1N
InChIKey: NMMNXFUCSNOZLW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 283.38, ALogP 3.99, HBA 5, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): N#Cc1c(-c2cccs2)cc(-c2ccco2)nc1N
InChIKey: VEFTYKZXVJQBER-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 267.31, ALogP 3.52, HBA 5, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1N
InChIKey: CMOAUWPKTBSUQT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 277.35, ALogP 3.93, HBA 4, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2cccs2)nc1N
InChIKey: CPPSAVWBHKTFNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 267.31, ALogP 3.52, HBA 5, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): N#Cc1c(-c2cccs2)cc(-c2ccccc2)nc1N
InChIKey: WFWGQLLRRFDTHC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 277.35, ALogP 3.93, HBA 4, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2ccco2)nc1N
InChIKey: BDULELAUBSFJFH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 251.25, ALogP 3.06, HBA 5, HBD 1, PSA 88.98, QED 0.76
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3cnc4ccccc4c3)n2)c(Cl)c1
InChIKey: MWKDKMQXNVKECC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 382.83, ALogP 5.12, HBA 5, HBD 1, PSA 63.84, QED 0.47
Compound (SMILES): CC(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccccc2c1
InChIKey: XHOOXTMFAABYSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 396.85, ALogP 5.51, HBA 5, HBD 1, PSA 63.84, QED 0.47
Compound (SMILES): CC(C)(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccccc2c1
InChIKey: PKAIHLUGFFKSDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.88, ALogP 5.9, HBA 5, HBD 1, PSA 63.84, QED 0.43
Compound (SMILES): Fc1ccc(-c2noc([C@@H]3CCC[C@H]3Nc3cnc4ccccc4c3)n2)c(Cl)c1
InChIKey: OZBZOTSOLNBUNS-YLJYHZDGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 408.86, ALogP 5.83, HBA 5, HBD 1, PSA 63.84, QED 0.46
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)CCC2
InChIKey: UOYMONBFUXQTMB-ZXNYFWILSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 418.5, ALogP 5.26, HBA 3, HBD 2, PSA 33.29, QED 0.69
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIKey: UPQKAJYEZWCPJY-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 395.53, ALogP 4.23, HBA 5, HBD 1, PSA 58.22, QED 0.72
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3Cc3c[nH]c4ncccc34)nc2C1
InChIKey: OJXSZLNOLWCHSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 396.52, ALogP 3.62, HBA 6, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3csc4ccccc34)nc2C1
InChIKey: VJRVFMBXYXSIMM-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 2545 nM (pChEMBL 5.590000152587891)
Descriptors: MW 412.58, ALogP 4.96, HBA 6, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): CC1(C)CNC(=O)c2sc(N3CCOC[C@@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIKey: ZCCMLCRXWWFYEG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 410.54, ALogP 3.38, HBA 5, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1Cl)[C@H]1CCNC1
InChIKey: FFWMVMYKTQEBAE-NSHDSACASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 349.69, ALogP 3.99, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC(C)C(=O)N(Cc1cc(Cl)cc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: VGSCEHIVOAIVKK-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 349.69, ALogP 3.99, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(C(F)(F)F)cc1F)[C@H]1CCNC1
InChIKey: ZFAZBQUXCIBGID-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 332.34, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(F)cc1Cl)[C@H]1CCNC1
InChIKey: YRGCYAJUEHMWAR-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 298.79, ALogP 2.83, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(F)cc1F)[C@H]1CCNC1
InChIKey: ZBFNMJAOUOICQA-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 282.33, ALogP 2.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@@H]1CCNC1
InChIKey: RCMVHXAYSDWNBI-GFCCVEGCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 315.24, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2cccs2)s1
InChIKey: ICFIUDKEUZBEIA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 356.52, ALogP 5.64, HBA 5, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): COC(=O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: UYJNBRLVPVJXOT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.51, ALogP 4.76, HBA 7, HBD 0, PSA 82.04, QED 0.27
Compound (SMILES): O=C(O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: XAIQJURMPNPAKU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.48, ALogP 4.67, HBA 6, HBD 1, PSA 93.04, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1cccnn1
InChIKey: DXGZKZUTNHLJNE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 268.36, ALogP 3.85, HBA 3, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ccc(-c2ccccn2)nn1
InChIKey: RGPISBFEINEBSB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 345.45, ALogP 4.91, HBA 4, HBD 0, PSA 55.74, QED 0.41
Compound (SMILES): Cc1cc(Cc2ccc(Cl)c(Oc3ccccc3)c2F)n[nH]c1=O
InChIKey: HDMIRGDBQUXVDA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by scintillation counting assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.77, ALogP 4.25, HBA 3, HBD 1, PSA 54.98, QED 0.77
Compound (SMILES): Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(C#N)c3)c2F)n[nH]c1=O
InChIKey: IUUQWNJIQOXGIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase by scintillation counting assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 387.77, ALogP 4.26, HBA 4, HBD 1, PSA 78.77, QED 0.72
Compound (SMILES): COc1cc(C#N)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)[nH]n3)c2F)c1
InChIKey: HFUMIQAKRYFSHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by scintillation counting assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.81, ALogP 4.13, HBA 5, HBD 1, PSA 88, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(-c3ccco3)nc(N)c2C#N)o1
InChIKey: LXDLDKQVICALRI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 265.27, ALogP 3.36, HBA 5, HBD 1, PSA 88.98, QED 0.77
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HKUIBYDTKWHKJU-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of Opioid receptor mu 1
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 428.53, ALogP 3.88, HBA 4, HBD 2, PSA 57.72, QED 0.66
Compound (SMILES): Cn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: CRTCCMARDBQOKA-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of Opioid receptor mu 1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.53, ALogP 3.58, HBA 5, HBD 2, PSA 57.86, QED 0.66
Compound (SMILES): Fc1ccc(-c2noc([C@H]3C[C@@H]3CNc3cnc4ccccc4c3)n2)c(Cl)c1
InChIKey: FBHJVGRJVGEERY-DYVFJYSZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced increase in intracellular cAMP
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 394.84, ALogP 5.29, HBA 5, HBD 1, PSA 63.84, QED 0.5
Compound (SMILES): Fc1ccc(-c2noc(C[C@@H]3CCN(c4cnc5ccccc5c4)C3)n2)c(Cl)c1
InChIKey: AEKOYIYPZKHXPB-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.86, ALogP 5.15, HBA 5, HBD 0, PSA 55.05, QED 0.47
Compound (SMILES): Fc1ccc(-c2noc(C[C@H]3CCN(c4cnc5ccccc5c4)C3)n2)c(Cl)c1
InChIKey: AEKOYIYPZKHXPB-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 408.86, ALogP 5.15, HBA 5, HBD 0, PSA 55.05, QED 0.47
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5ccccc5c4)CC3)n2)c(Cl)c1
InChIKey: YKKVBHCDPMQIEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.86, ALogP 5.46, HBA 5, HBD 0, PSA 55.05, QED 0.45
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)CCC2
InChIKey: PRBFCWQZDUFTDN-GXBCDIMNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 432.53, ALogP 5.43, HBA 3, HBD 2, PSA 33.29, QED 0.66
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCc5cc(OCCCF)ccc5C4)CC3)c2c1
InChIKey: OIJZGDHTGREJNF-UHGJSFDGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells
Measurement: Ki = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 431.56, ALogP 5.86, HBA 3, HBD 1, PSA 52.05, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCc5cc(OCCCF)ccc5C4)CC3)c2c1
InChIKey: OIJZGDHTGREJNF-JKIUYZKVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 431.56, ALogP 5.86, HBA 3, HBD 1, PSA 52.05, QED 0.5
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ccc(-c2ccco2)nn1
InChIKey: QZFCVTYVVLYVEU-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ccc(-c2cccs2)nn1
InChIKey: MUPSDGWMQPJXKG-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.49, ALogP 5.58, HBA 4, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): COC(=O)c1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1
InChIKey: WWKFGEWOWBTGQA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 4.7, HBA 6, HBD 0, PSA 82.04, QED 0.28
Compound (SMILES): O=C(O)c1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1
InChIKey: JTAZQINSUWGXJN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.46, ALogP 4.61, HBA 5, HBD 1, PSA 93.04, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc[nH]1
InChIKey: QGFMPQSHPGJYBF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 257.34, ALogP 3.18, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)=C(O)C1
InChIKey: CCJIUBMPDVWYLU-LJQANCHMSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human recombinant neuropeptide Y5 receptor expressed in CHO cells coexpressing Gqi5 assessed as inhibition of neuropeptide Y-induced increase in intracellular calcium concentration
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.46, ALogP 5.01, HBA 4, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)=C(O)C1
InChIKey: CCJIUBMPDVWYLU-IBGZPJMESA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human recombinant neuropeptide Y5 receptor expressed in CHO cells coexpressing Gqi5 assessed as inhibition of neuropeptide Y-induced increase in intracellular calcium concentration
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 366.46, ALogP 5.01, HBA 4, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): CCn1c2c(c3cccc(C)c31)C[C@@]1(O)[C@H]3Cc4ccc(OC)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: RKOLBCBUMFTVRH-UJLGHMMASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki > 3670 nM (pChEMBL 5.434999942779541)
Descriptors: MW 470.61, ALogP 4.68, HBA 5, HBD 1, PSA 46.86, QED 0.6
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DBVSPUURNDDMFE-OZBXUNDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 440.54, ALogP 3.6, HBA 5, HBD 2, PSA 57.86, QED 0.64
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5c(c4)CCCC5)CC3)n2)c(Cl)c1
InChIKey: PMUGVWSYIKXQQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 412.9, ALogP 5.19, HBA 5, HBD 0, PSA 55.05, QED 0.59
Compound (SMILES): CC1(C)CCCc2cc(N3CCC(c4nc(-c5ccc(F)cc5Cl)no4)CC3)cnc21
InChIKey: XKWHUGFGOHOFTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 440.95, ALogP 5.92, HBA 5, HBD 0, PSA 55.05, QED 0.51
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)[C@](C)(C(F)(F)F)OCC2
InChIKey: ODEBBNRINYMIRX-ACIOBRDBSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Displacement of [3H]batrachotoxinin from rat sodium channel type 2A subunit expressed in CHO-CNa2A cells by whole cell patch clamp technique
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 434.5, ALogP 4.63, HBA 4, HBD 2, PSA 42.52, QED 0.72
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1cccc(OCc2ccccc2)c1
InChIKey: PBPWDKDLEUPWOE-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.32, ALogP 3.06, HBA 5, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)NC1CCC(NC(=O)C(=O)CC(=O)c2cccc(OCc3ccccc3)c2)CC1
InChIKey: JZOFFBHQWNXQRY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 674.75, ALogP 5.37, HBA 8, HBD 2, PSA 144.94, QED 0.09
Compound (SMILES): O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)NC1CCN(C(=O)C(=O)CC(=O)c2cccc(OCc3ccccc3)c2)CC1
InChIKey: QDTQJBWYCGLIIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 660.72, ALogP 4.94, HBA 8, HBD 1, PSA 136.15, QED 0.11
Compound (SMILES): O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2cccc(OCc3ccccc3)c2)CC1
InChIKey: WITKJXOKUUWDOW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 646.7, ALogP 4.5, HBA 8, HBD 0, PSA 127.36, QED 0.11
Compound (SMILES): O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)OC1CCN(C(=O)C(=O)CC(=O)c2cccc(OCc3ccccc3)c2)CC1
InChIKey: WDNDSIOXXMKBDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 661.71, ALogP 5.36, HBA 9, HBD 0, PSA 133.35, QED 0.07
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1ccc(OC)c(OCc2ccccc2)c1
InChIKey: FLHLMUNNWCXBKV-WJDWOHSUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.35, ALogP 3.07, HBA 6, HBD 1, PSA 82.06, QED 0.36
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JKMYXNKXJWIHOA-ACRUOGEOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP 1.73, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
InChIKey: FPSMUVCMXQTXND-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to recombinant Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by MST analysis
Measurement: Kd = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): c1ccc(N2CCN(CCCSc3nc4ccccc4s3)CC2)nc1
InChIKey: WFKQHFRAVGTTCE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat brain striatum
Measurement: Ki = 5630 nM (pChEMBL 5.25)
Descriptors: MW 370.55, ALogP 4, HBA 6, HBD 0, PSA 32.26, QED 0.48
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC[C@@H]2C)cc1
InChIKey: MXIVVCAWALSKFR-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 377.49, ALogP 3.95, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: MXIVVCAWALSKFR-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 3.95, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC(C)C2)cc1
InChIKey: IDSIKSVHBPFOAK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 377.49, ALogP 3.8, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COCCOCOc1ccc2c(c1)[C@H](NC(=O)c1ccc(-c3ccccc3)cc1)[C@@H](O)[C@H](CC(=O)O)N2C(=O)OCC[Si](C)(C)C
InChIKey: QESKAXARMYZYFN-GOBOWQCMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Binding affinity to mouse Mcl-1 expressed in Escherichia coli BL21 cells
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 650.8
Compound (SMILES): COCCOCOc1ccc2c(c1)[C@H](NC(=O)c1ccc(-c3ccccc3)cc1)[C@@H](O)[C@H](CC(=O)O)N2C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YQWRZOYTCMLJFM-MINDXDAISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Binding affinity to mouse Mcl-1 expressed in Escherichia coli BL21 cells
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 686.76, ALogP 6.36, HBA 7, HBD 3, PSA 134.63, QED 0.1
Compound (SMILES): CCCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12
InChIKey: NNGNKQIKCOBEOX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 327.46, ALogP 3.84, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): CCCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12
InChIKey: KSJUTZNJZBBMIQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 299.4, ALogP 3.23, HBA 5, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): CCCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: WHTDIMVEICTJMU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 329.43, ALogP 3.23, HBA 6, HBD 3, PSA 102.84, QED 0.66
Compound (SMILES): CCCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12
InChIKey: JUCXEQYBGUEGFL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 359.46, ALogP 3.24, HBA 7, HBD 3, PSA 112.07, QED 0.62
Compound (SMILES): CCCc1c(Sc2ccc(OC)c(OC)c2)[nH]c2nc(N)nc(N)c12
InChIKey: CSCHNUJFQPALMJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 359.46, ALogP 3.24, HBA 7, HBD 3, PSA 112.07, QED 0.62
Compound (SMILES): CCCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
InChIKey: FNKVTCBFBILUAN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 349.46, ALogP 4.38, HBA 5, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4cccc(C(=O)N5CCCC5)c4)cc23)ccc2[nH]ccc12
InChIKey: MPKJLCGWZCOAHC-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.59, ALogP 6.6, HBA 5, HBD 2, PSA 84.81, QED 0.31
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/CN4CCCC4)cc23)ccc2[nH]ccc12
InChIKey: QMNJRUYPIVXCAT-SNAWJCMRSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.55, ALogP 5.81, HBA 5, HBD 2, PSA 67.74, QED 0.43
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)c(C)c23)ccc2[nH]ccc12
InChIKey: GCWARPTUQCJUSX-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 441.56, ALogP 5.65, HBA 5, HBD 2, PSA 84.81, QED 0.4
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: NCMZUUDIJSSYOQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487, ALogP 5.47, HBA 5, HBD 0, PSA 50.6, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)NC2CCCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: NWZJBVCVSXFQRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 376.5, ALogP 4.47, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: OALMGWWMKRZIDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 390.53, ALogP 4.86, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC(C)C)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: HWUIKJWOZNTZQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.46, ALogP 3.94, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NC2CCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: RPNGVORGBYYVHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.47, ALogP 4.08, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: DTXCRJOBJJRLSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 384.48, ALogP 5.05, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: RJSWFGJQETZYIH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 409.48, ALogP 2.52, HBA 8, HBD 2, PSA 119.03, QED 0.52
Compound (SMILES): Cc1nc2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2n1C
InChIKey: BOSPJTDRCVFWMR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1nc2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc2n1C
InChIKey: FUUMHDABRAONFV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CCCC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: QEHHRDFKZARORR-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 322.45, ALogP 3.84, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC(C)CC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: RDLDWTPNWMTWKO-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 336.48, ALogP 4.09, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1C(C)C)[C@H]1CCNC1
InChIKey: XFORZXNXAQQOKS-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 288.44, ALogP 3.16, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1C1CC1)[C@H]1CCNC1
InChIKey: PXHGECKMKPJNDM-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 286.42, ALogP 2.91, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(N1CCCC1)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: PMNGGGSGAMTCOG-FQEVSTJZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 349.48, ALogP 3.73, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: HUGQKIWTNMQGCP-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 330.45, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: JTFGLXWULCGHRY-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 5620 nM (pChEMBL 5.25)
Descriptors: MW 344.48, ALogP 2.87, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCCS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: BYZZRTNQROTLCL-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 5680 nM (pChEMBL 5.25)
Descriptors: MW 358.51, ALogP 3.26, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1O
InChIKey: QWUHUBDKQQPMQG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CN1CC[C@H](N(Cc2ccccc2-c2ccccc2)S(C)(=O)=O)C1
InChIKey: AMBALGQRTVWPRL-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.48, ALogP 2.82, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCN(C)C1
InChIKey: FRXKHOISTFCGOP-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.51, ALogP 3.21, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@@H]1CCNC1
InChIKey: DRWJMJVERMOJBX-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 324.42, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@@H]1CCNC1
InChIKey: HUGQKIWTNMQGCP-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 330.45, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): c1ccc(N2CCN(CCCSc3nc4ccccc4o3)CC2)nc1
InChIKey: AHNRDNGNUMIWLX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat brain striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.48, ALogP 3.53, HBA 6, HBD 0, PSA 45.4, QED 0.5
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1
InChIKey: ZKSLFHXTWGEITF-JIORRVSTSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77759
Assay: Inhibition of African green monkey ACAT2 expressed in CHO cells assessed as reduction in [14C]CE formation using [1-14C]oleoyl-CoA measured after 6 hrs by TLC method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CCCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12
InChIKey: HBALEKSMZCEUCV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 349.46, ALogP 4.38, HBA 5, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1
InChIKey: GCLLSWDNUPEMDW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.41, ALogP 4.05, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3cccs3)nc1-2
InChIKey: ICJHKBYQTSPGFA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.42, ALogP 4.04, HBA 5, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: BKRZYYKOAAPDMP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 521.45, ALogP 6.13, HBA 5, HBD 0, PSA 50.6, QED 0.32
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)cccc3c2)cc1
InChIKey: TUOXXRMLFZBSTB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR expressed in african green monkey CV1 cells by luciferase reporter transient transfection assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 532.42, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1
InChIKey: ZGRHLDTXNJVJLX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR expressed in african green monkey CV1 cells by luciferase reporter transient transfection assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 532.42, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3ccc(C(=O)O)cc3c2)cc1
InChIKey: GSTNOFVRIRGPDE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR expressed in african green monkey CV1 cells by luciferase reporter transient transfection assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 532.42, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)Nc2nccs2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: HIOYZPRTZOZNTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.5, ALogP 4.51, HBA 4, HBD 2, PSA 71.09, QED 0.65