lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4F)c3)c2s1
InChIKey: QFGOTCHUFZRMMD-QFIPXVFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.57, ALogP 3.59, HBA 6, HBD 5, PSA 97.38, QED 0.23
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccn4)c3)c2s1
InChIKey: IGZSZKKVFOSODP-NRFANRHFSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 450.56, ALogP 2.85, HBA 7, HBD 5, PSA 110.27, QED 0.24
Compound (SMILES): COc1cccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)c2)c1
InChIKey: PLKYHUCBRLEYME-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): O=c1ccoc2ccc(OCc3ccc(Cl)cc3)cc12
InChIKey: MJXARBMPJZTTEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human monoamine oxidase B expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 286.71, ALogP 4.03, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): O=c1ccoc2ccc(OCc3ccc(F)cc3)cc12
InChIKey: ZAEOWYZCSKLZMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human monoamine oxidase B expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): CN(C)CCCc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: QUFVOKRHVJFMNM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438, ALogP 5.33, HBA 5, HBD 2, PSA 53.08, QED 0.51
Compound (SMILES): Cc1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: IAIOBCSUUBVREO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 452.03, ALogP 5.64, HBA 5, HBD 2, PSA 53.08, QED 0.47
Compound (SMILES): CN(C)CCCc1ccc(Cl)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: GGHUWFIXZDQNHR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 472.45, ALogP 5.98, HBA 5, HBD 2, PSA 53.08, QED 0.43
Compound (SMILES): COc1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: JQRWYCWILFBHJT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 468.03, ALogP 5.34, HBA 6, HBD 2, PSA 62.31, QED 0.45
Compound (SMILES): N=C(N)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1
InChIKey: JBHISGPWLXASFE-GXDHUFHOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.31, ALogP 2.32, HBA 4, HBD 2, PSA 88.53, QED 0.39
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: FOGCUXYHCCUINS-UNSMHXHVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 537.18, ALogP 4.35, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): COc1ccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)c2)cc1
InChIKey: BSOHYTBASIBPHA-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): CCOc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: VKISKXWEKUKQJG-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 493.63, ALogP 3.85, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): COc1ccccc1CN(C)Cc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: PNTAECGMYJNBSW-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 493.63, ALogP 3.8, HBA 7, HBD 4, PSA 97.82, QED 0.24
Compound (SMILES): COCCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: BGLYKONMLBFSGK-SFHVURJKSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.53, ALogP 1.9, HBA 7, HBD 5, PSA 106.61, QED 0.31
Compound (SMILES): COCCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: YZGKJDAFHUVRRH-SFHVURJKSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.53, ALogP 1.9, HBA 7, HBD 5, PSA 106.61, QED 0.31
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCCC4)c3)c2s1
InChIKey: QWWLVVDOGURJDF-IBGZPJMESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.54, ALogP 2.76, HBA 6, HBD 4, PSA 88.59, QED 0.43
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1
InChIKey: ZKYKDCNIQRGNPZ-DEOSSOPVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 546.52, ALogP 5.19, HBA 6, HBD 5, PSA 97.38, QED 0.16
Compound (SMILES): CC(Cc1cccc(CNCCc2c(Cl)cccc2Cl)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: WONPWDMMWFWEFC-ODOSRFNGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 546.52, ALogP 5.19, HBA 6, HBD 5, PSA 97.38, QED 0.17
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOc3cccc(CNCCc4ccccc4F)c3)c2s1
InChIKey: UTPREWJYUHXHLZ-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.59, ALogP 3.47, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): COc1ccccc1CNCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: PLQWTOQXQJAHBY-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.63, ALogP 3.5, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): OCc1cc([C@@H](O)CNCCc2ccc(CNCCc3ccccc3)cc2)ccc1O
InChIKey: MAHVPNQMFKXCMV-SANMLTNESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.55, ALogP 3.08, HBA 5, HBD 5, PSA 84.75, QED 0.29
Compound (SMILES): CN(C)CCCc1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: INCAIRNHZBEWOA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 522, ALogP 6.23, HBA 6, HBD 2, PSA 62.31, QED 0.36
Compound (SMILES): CN(C)CCCc1ccc(C(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: IHOWKSDIGLFLPH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 506, ALogP 6.35, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): CC(C)c1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: CQAISHCZLHNOHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.08, ALogP 6.45, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): CN(C)CCCc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)ccc1F
InChIKey: NYYQMOVTQNHDLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK-1 T210D mutant in human HeLa cells assessed as inhibition of Cdc25c phosphorylation at Thr-96 after 2 hrs by immunostaining
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 455.99, ALogP 5.47, HBA 5, HBD 2, PSA 53.08, QED 0.48
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)cc1CCCN(C)C
InChIKey: ABXJJVJJEAFTLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK-1 T210D mutant in human HeLa cells assessed as inhibition of Cdc25c phosphorylation at Thr-96 after 2 hrs by immunostaining
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 468.03, ALogP 5.34, HBA 6, HBD 2, PSA 62.31, QED 0.45
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)ccc(O)c2[nH]1
InChIKey: VUIMNDBYTPAGQZ-VWLOTQADSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.56, ALogP 2.83, HBA 6, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): COc1ccccc1CNCc1ccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: NYWJZLOBZHVZMI-JOCHJYFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O
InChIKey: OWAWOKKHZNRHGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of cABL using ATP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.25, ALogP 2.96, HBA 4, HBD 2, PSA 69.85, QED 0.76
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: KVSBFXTVPHRJRK-DDHOLCJHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as induction of cAMP production after 30 mins by immunoassay
Measurement: EC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 317.35, ALogP 0.2, HBA 8, HBD 3, PSA 119.31, QED 0.55
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3Cl)n2n(C)c1=O
InChIKey: NKSUTIFGDVDLOA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 469.88, ALogP 3.89, HBA 6, HBD 1, PSA 81.29, QED 0.49
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3Cl)n21
InChIKey: JCOILWGRHHMFON-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 465.92, ALogP 4.24, HBA 6, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(F)cccc3Cl)n21
InChIKey: NIPDDLFKIMAGDA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 483.91, ALogP 4.38, HBA 6, HBD 1, PSA 81.29, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)c3ccc4cc(C(N)=O)ccc4c3)cc2)c1
InChIKey: HBGJDHHNCXNCLB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 396.45, ALogP 4.87, HBA 3, HBD 2, PSA 81.42, QED 0.51
Compound (SMILES): NC(=O)c1ccc2cc(C(=O)Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3)ccc2c1
InChIKey: AYZAMPRKDUFKDU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Non-competitive inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 434.42, ALogP 5.88, HBA 2, HBD 2, PSA 72.19, QED 0.42
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIKey: KITOSZHJNFIMCN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 411.46, ALogP 5.55, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIKey: COWVCEIXNYKHSA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 383.45, ALogP 5.78, HBA 3, HBD 1, PSA 47.56, QED 0.48
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(-c4cccc([N+](=O)[O-])c4)cc3)ccc2c1
InChIKey: CZQDRPRIGCLSIN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 398.42, ALogP 5.68, HBA 4, HBD 1, PSA 81.47, QED 0.35
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3)ccc2c1
InChIKey: GIIWJCLTQAZNFZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Non-competitive inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 421.42, ALogP 6.79, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): CN(C)CCCc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)ccc1C(F)(F)F
InChIKey: KFJDFQDPJGBOJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506, ALogP 6.35, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): CN(C)CCCc1cncc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: AAVMTXYKUJWQBU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 438.99, ALogP 4.73, HBA 6, HBD 2, PSA 65.97, QED 0.54
Compound (SMILES): Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: MYVQSDVXBZNNLF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 453.02, ALogP 5.03, HBA 6, HBD 2, PSA 65.97, QED 0.51
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cnn(-c3ccccn3)c(=O)c2)cc1
InChIKey: HBDLBTSITBUDIR-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 390.49, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): Cc1n[nH]c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: SWBBNWYFIHQGLU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.44, ALogP 3.14, HBA 4, HBD 1, PSA 58.22, QED 0.93
Compound (SMILES): Cc1nn(-c2ccccn2)c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: AUHYFUJMJOAHEZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 416.53, ALogP 4, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)c1cc(O)c2cccc(O)c2n1
InChIKey: WCONAUUNWGJNIE-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant N-terminus hexahistidine-tagged human lipoprotein-associated phospholipase A2 expressed in Escherichia coli using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.28, ALogP 2.9, HBA 4, HBD 3, PSA 82.45, QED 0.67
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIKey: DPYHMCSSQYPNQN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Non-competitive inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.51, ALogP 5.1, HBA 5, HBD 1, PSA 81.7, QED 0.42
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIKey: BHPWHRPVZOWBAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated S6 phosphorylation in human PC3 cells
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 366.47, ALogP 3.59, HBA 5, HBD 2, PSA 83.8, QED 0.74
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4nc[nH]n4)cc3)nc2n1CC1CCOCC1
InChIKey: NHRWVYXOCMJUIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated Akt phosphorylation in human PC3 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.41, ALogP 2, HBA 7, HBD 2, PSA 114.37, QED 0.56
Compound (SMILES): COc1c(Br)c(Br)c(CC2CCCCC2=O)c(Br)c1OC
InChIKey: SYDTZDJUBISFCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 5590 nM (pChEMBL 5.25)
Descriptors: MW 485.01, ALogP 5.29, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): COc1cc(CC2CCCCC2=O)c(Br)c(Br)c1OC
InChIKey: NIFMHYLFHZVFHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 406.11, ALogP 4.53, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): COc1cc(CC2CCCCC2=O)cc(Br)c1OC
InChIKey: LOVSSYPMOZUFIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 327.22, ALogP 3.77, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): COc1cc(CC2CCCCC2O)cc(Br)c1OC
InChIKey: IDQRGCHJUZGJGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 329.23, ALogP 3.56, HBA 3, HBD 1, PSA 38.69, QED 0.92
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-RLAPIPATSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in human MES-23.5
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-AIZNXBIQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from dopamine D2 receptor expressed in human MES-23.5 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cc2)CC1
InChIKey: TUSPVTWVRDALHT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 386.9, ALogP 4.44, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Fc1ccc(SCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: PXQSRAWVKJTJBP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from dopamine D2 receptor expressed in human MES-23.5 cells
Measurement: Ki = 751.1 nM (pChEMBL 6.119999885559082)
Descriptors: MW 378.94, ALogP 5.17, HBA 3, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): Fc1ccc(OCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NLEQSFUEJXECJY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 362.88, ALogP 4.46, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CC[18F])CC2)C(=O)N1
InChIKey: BRXGWWVUCIZYMM-VNRZBHCFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 426.45, ALogP 1.63, HBA 6, HBD 2, PSA 90.98, QED 0.68
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(c3cccc(F)n3)CC2)C(=O)N1
InChIKey: HSQOMGXZKXTHEM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 475.48, ALogP 2.4, HBA 7, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCNC(=O)c3ccc(F)cc3)CC2)C(=O)N1
InChIKey: BCOFTFDFNHXYGF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 677.73, ALogP 2.28, HBA 10, HBD 3, PSA 147.77, QED 0.14
Compound (SMILES): O=C1NC(=O)C(NCc2cn(CCOCCOCCOCCF)nn2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: APJIPTNFOKEMIQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 570.58, ALogP 1.44, HBA 11, HBD 3, PSA 154.93, QED 0.16
Compound (SMILES): O=C1NC(=O)C(NCc2cn(CCOCCOCCOCCOc3cccnc3F)nn2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: LEIFVUOVYOUZFH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 663.66, ALogP 2.08, HBA 13, HBD 3, PSA 177.05, QED 0.08
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCc3cn(CCF)nn3)CC2)C(=O)N1
InChIKey: HSWKOBISGMUSTR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 683.74, ALogP 1.49, HBA 13, HBD 2, PSA 158.61, QED 0.13
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCCOCCOCCOCCOCc3cn(CCF)nn3)CC2)C(=O)N1
InChIKey: GGMOCOYDYRCVAH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 859.95, ALogP 1.55, HBA 17, HBD 2, PSA 195.53, QED 0.07
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCc3cn(CCOCCOCCOCCOc4cccnc4F)nn3)CC2)C(=O)N1
InChIKey: LWNWGJXWKYGLPU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 908.98, ALogP 2.18, HBA 18, HBD 2, PSA 208.42, QED 0.04
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(COC(=O)c4ccc(F)cc4)nn3)CC2)C(=O)N1
InChIKey: SVUOUTRIPGSFHF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 759.79, ALogP 2.5, HBA 14, HBD 2, PSA 175.68, QED 0.08
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChIKey: FNHKPVJBJVTLMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.82, ALogP 5.69, HBA 4, HBD 3, PSA 92.35, QED 0.41
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2ccc(Oc3ccnc(-c4cnc(C(F)(F)F)[nH]4)c3)cc21
InChIKey: HRCJMYWMDPFSHS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): COc1cc(CC2CCCCC2O)c(Br)c(Br)c1OC
InChIKey: FQNQZQJJUNTVIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 408.13, ALogP 4.32, HBA 3, HBD 1, PSA 38.69, QED 0.81
Compound (SMILES): COc1cc(CC2CCCCC2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c(Br)c1OC
InChIKey: XRIPWOSGXFVJPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 602.23, ALogP 6, HBA 8, HBD 0, PSA 131.04, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccccc1Br
InChIKey: YSFGGXNLZUSHHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 236.09, ALogP 1.1, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: ZWPODSUQWXAZNC-PMOLBWCYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.48, ALogP 4.52, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: BADPXOSJBUEVTR-AERCQKQUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 348.51, ALogP 4.66, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): c1ccc(CCN2[C@@H]3CC[C@H]2C[C@@H](OC2c4ccccc4CCc4ccccc42)C3)cc1
InChIKey: KEGNCHJKYCGHJN-UQWUFBTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 423.6, ALogP 6.13, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): C[N+]1(CCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: PJSJQZZEIMTJHQ-UXXLAEJSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 438.64, ALogP 6.27, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): COc1ccc2cccc(CCNC(=O)C(F)F)c2c1
InChIKey: UTLRQLQDJLNKNY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 279.29, ALogP 2.77, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Fc1ccc(CCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: FVMDOYQNOWAVCQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 360.9, ALogP 5.01, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Clc1ccc(N2CCCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: UNTNFKPMHAXOEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from dopamine D2 receptor expressed in human MES-23.5 cells
Measurement: Ki = 258.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 399.99, ALogP 5.48, HBA 4, HBD 0, PSA 19.37, QED 0.51
Compound (SMILES): Clc1ccc(N2CCCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: OUSOPIMSKOMYQI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 385.96, ALogP 5.09, HBA 4, HBD 0, PSA 19.37, QED 0.61
Compound (SMILES): O=C(CCCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: QLTASWSCCMMISJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from dopamine D2 receptor expressed in human MES-23.5 cells
Measurement: Ki = 1983 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428, ALogP 5.52, HBA 5, HBD 0, PSA 36.44, QED 0.37
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: RWCQKGYXYLNOEC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 413.97, ALogP 5.12, HBA 5, HBD 0, PSA 36.44, QED 0.52
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4[nH]cnc4c3)nc2n1CC1CCCCC1
InChIKey: ARAFZLNEXXVYMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated S6 phosphorylation in human PC3 cells
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 348.41, ALogP 3.24, HBA 5, HBD 2, PSA 92.25, QED 0.59
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4[nH]ccc4c3)nc2n1CC1CCOCC1
InChIKey: JPMOMDVUKVSFMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated Akt phosphorylation in human PC3 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.39, ALogP 2.69, HBA 5, HBD 2, PSA 88.59, QED 0.6
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(CNS(=O)(=O)c4ccc(F)cc4)nn3)CC2)C(=O)N1
InChIKey: RWOLXJOULAGHOB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 794.86, ALogP 1.62, HBA 14, HBD 3, PSA 195.55, QED 0.09
Compound (SMILES): CN(Cc1cn(CCOCCOCCOCCN2CCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)nn1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JZIODDCGNMBMLB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 808.89, ALogP 1.96, HBA 14, HBD 2, PSA 186.76, QED 0.1
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(CCCCOc4cccnc4F)nn3)CC2)C(=O)N1
InChIKey: PTJXSKQZLWNDNB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 774.85, ALogP 2.94, HBA 14, HBD 2, PSA 171.5, QED 0.07
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccc(Cl)s1
InChIKey: AVTCVDNKJUAPEM-SOFGYWHQSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Competitive inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 298.79, ALogP 5.45, HBA 2, HBD 0, PSA 17.07, QED 0.46
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4)n(C4CCCC4)c3n2)cc1
InChIKey: XROXTBFBPYWNOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.49, ALogP 5.44, HBA 7, HBD 2, PSA 76.89, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1
InChIKey: IMFVPVKPQOQCBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 418.48, ALogP 5.58, HBA 7, HBD 2, PSA 76.89, QED 0.43
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4Cl)n(C4CCCC4)c3n2)cc1
InChIKey: GHNFBAGHBLQXTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.93, ALogP 6.09, HBA 7, HBD 2, PSA 76.89, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)cc1
InChIKey: JSGWWFGFBLUWSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.47, ALogP 5.72, HBA 7, HBD 2, PSA 76.89, QED 0.4
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCCC4)c3n2)cc1
InChIKey: VQAHFLPDFJAHTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 436.47, ALogP 5.72, HBA 7, HBD 2, PSA 76.89, QED 0.4
Compound (SMILES): CNc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
InChIKey: LYMPHEWUZFSXGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.38, ALogP 3.87, HBA 6, HBD 2, PSA 67.66, QED 0.76
Compound (SMILES): CCNc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
InChIKey: YPXNJMUSTWLKRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 340.41, ALogP 4.26, HBA 6, HBD 2, PSA 67.66, QED 0.73
Compound (SMILES): CC(C)Nc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
InChIKey: KEJPODFMUKBEAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.43, ALogP 4.64, HBA 6, HBD 2, PSA 67.66, QED 0.7
Compound (SMILES): Fc1ccccc1Nc1nc2cnc(NC3CCCCC3)nc2n1C1CCCC1
InChIKey: NGFCRLVABQTLPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.5, ALogP 5.57, HBA 6, HBD 2, PSA 67.66, QED 0.59
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)CC1
InChIKey: YVQKIQSJMFGJEG-KOMQPUFPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 410.5, ALogP 4.54, HBA 7, HBD 3, PSA 87.89, QED 0.57
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)CC1
InChIKey: ORAWIJDEGBHDCO-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 409.51, ALogP 4.51, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): CCn1c(Nc2ccccc2F)nc2cnc(Nc3ccc(OC)cc3)nc21
InChIKey: QIQWHUHEIKULHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 378.41, ALogP 4.48, HBA 7, HBD 2, PSA 76.89, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C(C)C)c3n2)cc1
InChIKey: QVEWXFMWNGGSAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 392.44, ALogP 5.04, HBA 7, HBD 2, PSA 76.89, QED 0.48
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCCC4)c3n2)cc1
InChIKey: IPXACKINLSGATE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 432.5, ALogP 5.97, HBA 7, HBD 2, PSA 76.89, QED 0.39
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(-c4ccccc4)c3n2)cc1
InChIKey: CCMGXJGEWZSKPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 426.46, ALogP 5.45, HBA 7, HBD 2, PSA 76.89, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@H](N)CC4)c3n2)cc1
InChIKey: RHLSCLBSPZIGFS-JCNLHEQBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 447.52, ALogP 4.9, HBA 8, HBD 3, PSA 102.91, QED 0.39
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@@H](O)CC4)c3n2)cc1
InChIKey: LRVSISWQSCNQKL-CALCHBBNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.5, ALogP 4.94, HBA 8, HBD 3, PSA 97.12, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCOCC4)c3n2)cc1
InChIKey: QXNPNLLIZGVUPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.48, ALogP 4.81, HBA 8, HBD 2, PSA 86.12, QED 0.45
Compound (SMILES): CN(CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: IRAAJHYKQDFNFO-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PBP by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.4, ALogP 3.92, HBA 6, HBD 1, PSA 85.03, QED 0.51
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4c(Cl)cccc4Cl)cc3)c2s1
InChIKey: GVRKTUGZYSOYMQ-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 532.49, ALogP 4.8, HBA 6, HBD 5, PSA 97.38, QED 0.18
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4Cl)c3)c2s1
InChIKey: FSADUXJHZQYIQE-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.05, ALogP 4.15, HBA 6, HBD 5, PSA 97.38, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4F)c3)c2s1
InChIKey: HIBBORWAHJKGBI-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccc4F)cc3)c2s1
InChIKey: KVPZYDQQJGCISF-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): COc1ccccc1CCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: PIQKJCGMILEGLT-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 493.63, ALogP 3.5, HBA 7, HBD 5, PSA 106.61, QED 0.19