lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-XMSQKQJNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): C[C@@]1(OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)CCCNC[C@H]1NC(=O)c1ccc(O)cc1
InChIKey: USEYXZSHZLLAJS-KPURRNSFSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 564.55, ALogP 2.54, HBA 10, HBD 7, PSA 202.72, QED 0.16
Compound (SMILES): Nc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: PUKKYURTEBJMKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CCCCC(C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS(=O)(=O)O
InChIKey: CXTXIOKJMBPYTQ-UWMRZMSRSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 372.57, ALogP 5.55, HBA 3, HBD 1, PSA 63.6, QED 0.47
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4ccccc4)CC3)cc2s1
InChIKey: VIWOVTLDNLVWAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 339.46, ALogP 3.37, HBA 5, HBD 1, PSA 39.6, QED 0.79
Compound (SMILES): COc1cc(Br)cc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1OC
InChIKey: RYXXRKZWJMNUEJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig brain membrane
Measurement: Ki = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 545.31, ALogP 5.11, HBA 5, HBD 1, PSA 54.04, QED 0.44
Compound (SMILES): Cc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: QKRIDFDTGDPMGX-SFHVURJKSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 343.85, ALogP 3.46, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: WOWYFQWPMWYJNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 508.45, ALogP 5.54, HBA 4, HBD 1, PSA 52.65, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3nc(O)sc3c2)CC1
InChIKey: WLRGRIASWLNOKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.49, ALogP 3.38, HBA 6, HBD 1, PSA 48.83, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CC2
InChIKey: UNYNHWPKQAKANT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 507.43, ALogP 4.05, HBA 6, HBD 1, PSA 69.26, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(Br)cc(OC)c1OC)CC2
InChIKey: GSHZYENJHIPEJJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig brain membrane
Measurement: Ki = 2932 nM (pChEMBL 5.53000020980835)
Descriptors: MW 479.37, ALogP 3.27, HBA 6, HBD 1, PSA 69.26, QED 0.63
Compound (SMILES): COc1cc(Br)cc(C(=O)NCCN2CCc3ccccc3C2)c1OC
InChIKey: PWXJESIQWPYCPX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig brain membrane
Measurement: Ki = 276.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 419.32, ALogP 3.25, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): c1ccc(CNCCOc2cccc3[nH]ccc23)cc1
InChIKey: ZEHDEZWEFBOGNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 266.34, ALogP 3.34, HBA 2, HBD 2, PSA 37.05, QED 0.67
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4ccccc4)CC3)ccc21
InChIKey: DGHMFEZDVIXRST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.49, ALogP 2.96, HBA 5, HBD 0, PSA 28.48, QED 0.72
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: YJPWVCIGSHWNON-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 494.47, ALogP 5.9, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): O=C(NC[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: BNMRZXAWYGJIEE-HNAYVOBHSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 534.52, ALogP 2.77, HBA 8, HBD 7, PSA 193.49, QED 0.21
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: ZOGSVRRXRLSQNC-HNAYVOBHSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 535.51, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.18
Compound (SMILES): CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIKey: SAADBVWGJQAEFS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.89, ALogP 4, HBA 3, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(CCCCc1ccoc1)OS(=O)(=O)O
InChIKey: RDPFYUHFTUBDDI-MKWDMZHOSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.63, ALogP 6.37, HBA 4, HBD 1, PSA 76.74, QED 0.28
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OCc1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OVJZHEDXGAPGDA-XMSQKQJNSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 507.5, ALogP 3.31, HBA 8, HBD 6, PSA 173.62, QED 0.25
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1NC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: STEGBXHZVWLLAP-IAGOWNOFSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 521.48, ALogP 0.94, HBA 9, HBD 8, PSA 205.52, QED 0.21
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1
InChIKey: DZKFKYARPPSLED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.46, ALogP 4.39, HBA 5, HBD 1, PSA 39.6, QED 0.7
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4ccc(F)cc4)CC3)ccc21
InChIKey: CGHICUOGCBNVLX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.48, ALogP 3.1, HBA 5, HBD 0, PSA 28.48, QED 0.71
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: YURVPEXVKWCAQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.49, ALogP 3.98, HBA 5, HBD 0, PSA 28.48, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)OCC(=O)N3C)CC1
InChIKey: ILKVBWYXWVXUPJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.53, ALogP 3.2, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): CN1C(=O)COc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: SSCLTWOBCGOAKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 419.45, ALogP 3.43, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OC)CC2
InChIKey: KOEMMHBJOHMMBF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 412.53, ALogP 3.59, HBA 5, HBD 1, PSA 60.03, QED 0.64
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F
InChIKey: WYCLKVQLVUQKNZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.74, ALogP 4.09, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(CCc1ccccc1)OS(=O)(=O)O
InChIKey: NEFSIVFHFSCMQH-MKWDMZHOSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 420.62, ALogP 6, HBA 3, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(C)ccc1OC)CC2
InChIKey: CKJPETQDQGIHJS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate
Measurement: Ki = 10412 nM (pChEMBL 4.980000019073486)
Descriptors: MW 384.48, ALogP 2.81, HBA 5, HBD 1, PSA 60.03, QED 0.8
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)CCl)OCc1ccccc1
InChIKey: OYHLRJGDELITAF-INIZCTEOSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 331.8, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4ccccc4O)CC3)cc2s1
InChIKey: YYHUNNIKFHJFOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 355.46, ALogP 3.07, HBA 6, HBD 2, PSA 59.83, QED 0.75
Compound (SMILES): Oc1nc2ccc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1
InChIKey: VSWGAMIGTKHGDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 435.52, ALogP 5.17, HBA 5, HBD 1, PSA 39.6, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: HQRJJQDPSVJHQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 397.54, ALogP 3.36, HBA 6, HBD 0, PSA 37.71, QED 0.64
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(OS(=O)(=O)O)C(C)C
InChIKey: JCMCXNPYUSHIHF-SGWQOPTRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 358.54, ALogP 5.02, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CCc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: DQQILLFRWAVJLK-IBGZPJMESA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 357.88, ALogP 3.72, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: HXSFNHKRHGFCAR-KRWDZBQOSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 397.82, ALogP 4.17, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): COCCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: HZJSPYQACNBFBE-PKELSGCASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 468.64, ALogP 2.59, HBA 7, HBD 3, PSA 104.06, QED 0.28
Compound (SMILES): CN1C(=O)COc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: WPAUYUKWTZISQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.5, ALogP 4.21, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: RTHIBOYVHBRSHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.52, ALogP 2.97, HBA 6, HBD 0, PSA 37.71, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3nc(O)sc3c2)CC1
InChIKey: SQRYTINGRXASNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 397.54, ALogP 4.16, HBA 6, HBD 1, PSA 48.83, QED 0.61
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3nc(O)sc3c2)CC1
InChIKey: WTWQUACMZXIMOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 383.52, ALogP 3.77, HBA 6, HBD 1, PSA 48.83, QED 0.7
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1
InChIKey: XWAONOGAGZNUSF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.59, ALogP 6.61, HBA 3, HBD 0, PSA 17.4, QED 0.3
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: HPGFXJSSALETIS-UCWXVSLCSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 454.61, ALogP 2.55, HBA 7, HBD 3, PSA 104.06, QED 0.31
Compound (SMILES): CN(CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: VMQXVSNARQMSDL-UNTBIKODSA-M
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity of compound towards Alpha-2C adrenergic receptor was determined
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 367.37, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: VOKSWYLNZZRQPF-CCKFTAQKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](Cl)C[C@H]2O)CCC1
InChIKey: LBIPUBVVGYRBNA-YCSFVSLASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.97, ALogP 4.68, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)CCC1
InChIKey: LBIPUBVVGYRBNA-VGUVCEGPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.97, ALogP 4.68, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)CC[C@H]2O)CCC1
InChIKey: RHDMZEUUDSELOB-MVFPXBJFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.53, ALogP 4.46, HBA 3, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): Oc1cccc(OCCNCc2ccccc2)c1
InChIKey: VBTFJGYCISLKEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Antagonistic activity towards dopamine D2 receptor using radioligand [3H]spiperone in rat striatal membranes
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 243.31, ALogP 2.56, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CCc1ccc(Cc2cnc(N)nc2N)cc1CC
InChIKey: NULWWWCWFBVDRE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Neisseria gonorrhoeae
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 256.35, ALogP 2.36, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIKey: DPHUWDIXHNQOSY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 1209 nM (pChEMBL 5.920000076293945)
Descriptors: MW 240.21, ALogP 2.26, HBA 4, HBD 0, PSA 64.35, QED 0.61
Compound (SMILES): CCCc1nc(CC)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: PZLBCNBODYEVNF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 573.69, ALogP 5.5, HBA 8, HBD 1, PSA 116.59, QED 0.28
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: AHGLOYLSWSBUDE-KRWDZBQOSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 364.27, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: GQZMDBQRGRRPMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured at 1 min interval by Ellman's method
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4ccccc4O)CC3)ccc21
InChIKey: XBYOOBNCVDFUQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.49, ALogP 2.67, HBA 6, HBD 1, PSA 48.71, QED 0.77
Compound (SMILES): O=C(CCc1cccc(Cl)c1Cl)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: JTXCAMWTOGVDBF-INIZCTEOSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 398.72, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc2C1=O
InChIKey: QKVWMYQCBWNCQH-ZDUSSCGKSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory activity against caspase-4
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 386.43, ALogP 2.05, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: JNGNQZWCWJWYDP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 482.46, ALogP 5.99, HBA 3, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): Cc1oc(/C=C/C(=O)O)cc1Cc1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: PCLGZAGPVGBVBQ-VQHVLOKHSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.47, ALogP 5.63, HBA 2, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2c1
InChIKey: WCFWDBPDMBXMTQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 336.4, ALogP 3.54, HBA 4, HBD 4, PSA 108.01, QED 0.43
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN
InChIKey: CXNFPROZKYIEPE-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for its binding affinity towards Cholecystokinin type B receptor in cortical membranes (CNS)
Measurement: IC50 = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 649.75, ALogP 0.34, HBA 7, HBD 7, PSA 229.81, QED 0.1
Compound (SMILES): CSCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: RWSCEBVMFKGIHF-UCWXVSLCSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.68, ALogP 3.27, HBA 7, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): COCCCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: BXUOGPXKNVFXFX-AUMRBCJYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 482.66, ALogP 2.98, HBA 7, HBD 3, PSA 104.06, QED 0.26
Compound (SMILES): CCCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: PPWSIZYGKXCUNH-IDKOAPAUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.56, ALogP 4.42, HBA 4, HBD 3, PSA 94.83, QED 0.31
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4sc(/C=C/C(=O)O)cc43)ccc21
InChIKey: IQLISKYOLFJFEL-PKNBQFBNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.58, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C/C(=O)O)cc43)ccc21
InChIKey: WRWCAQNPEXYGJK-PKNBQFBNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.51, ALogP 6.19, HBA 2, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(Cl)cc3[nH]2)c1O
InChIKey: RTSLVPMQUZXPBZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.83, ALogP 3.91, HBA 4, HBD 4, PSA 108.01, QED 0.41
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCCC1
InChIKey: CGVFVYJKFYSUMB-TWZLQVLMSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards human Prostanoid IP receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.56, ALogP 4.42, HBA 4, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CCOc1cccc(-c2nc3cc(C(=N)N)c(Cl)cc3[nH]2)c1O
InChIKey: MVJNDSWMVMZCPN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 330.78, ALogP 3.27, HBA 4, HBD 4, PSA 108.01, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)cc2c1
InChIKey: CFSQPEBVGUSQII-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 335.41, ALogP 4.15, HBA 3, HBD 4, PSA 95.12, QED 0.43
Compound (SMILES): CC(C)COc1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: UTYMFQPKWLTXJA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.4, ALogP 3.86, HBA 3, HBD 4, PSA 95.12, QED 0.42
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-OXQOHEQNSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): O=C(N[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: QRBLWZIADYBYNA-RTBURBONSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 549.54, ALogP 1.72, HBA 9, HBD 8, PSA 205.52, QED 0.2
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
InChIKey: UZQBKCWYZBHBOW-YIPNQBBMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for the inhibition of guinea pig plasma renin
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 620.81, ALogP 2.26, HBA 8, HBD 4, PSA 146.3, QED 0.23
Compound (SMILES): COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(Br)c2ccccc12
InChIKey: LGTFCCLATINIEE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig brain membrane
Measurement: Ki = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 565.34, ALogP 6.25, HBA 4, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: PKOUAUWPBMZQCH-FQEVSTJZSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory activity against caspase-4
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.55, ALogP 3.65, HBA 5, HBD 0, PSA 83.99, QED 0.49
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(C(=N)N)cc2)c(O)c1
InChIKey: YHYNIDAEDBAPOV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 299.33, ALogP 2.33, HBA 4, HBD 4, PSA 108.43, QED 0.5
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIKey: PFAYCUAUBOGVDX-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 400.46, ALogP 2.08, HBA 5, HBD 0, PSA 83.99, QED 0.72
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccccc2O)cc1
InChIKey: MYHDBRFFPZXDMX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 255.28, ALogP 1.93, HBA 3, HBD 4, PSA 99.2, QED 0.5
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc(Cl)cc2O)cc1
InChIKey: VMPSDLOBQDSFBO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 289.72, ALogP 2.58, HBA 3, HBD 4, PSA 99.2, QED 0.52
Compound (SMILES): CN1C(=O)C(=O)c2ccccc21
InChIKey: VCYBVWFTGAZHGH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 161.16, ALogP 0.85, HBA 2, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): COc1ccc(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: QZUOAGXYOLRJDO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 285.3, ALogP 1.94, HBA 4, HBD 4, PSA 108.43, QED 0.51
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N
InChIKey: KLVDUSUYBDMJKR-SANMLTNESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Compound was evaluated for inhibition of Angiotensin II receptor, type 2 in rat midbrain AT2 assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 480.57, ALogP 3.99, HBA 5, HBD 2, PSA 101.45, QED 0.41
Compound (SMILES): O=S(=O)([O-])CCS.[Na+]
InChIKey: XOGTZOOQQBDUSI-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 142.2, ALogP -0.2, HBA 3, HBD 2, PSA 54.37, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=N)N)cc2)c(O)c1
InChIKey: DKYSPBYJPANYMD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cc1
InChIKey: LIQBSSKISKBOEY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 355.4, ALogP 4.23, HBA 3, HBD 4, PSA 99.2, QED 0.25
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O
InChIKey: LCZHEVMEFIWLIR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1
InChIKey: ODZWKBYVMFXDCN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 334.17, ALogP 2.69, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): Cc1ccc(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: SGKBIEPVPVUJQZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC4CCNC4)c3O)nc2cc1F
InChIKey: JTWPXAPBCSEZRE-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 355.37, ALogP 2.1, HBA 5, HBD 5, PSA 120.04, QED 0.36
Compound (SMILES): C[C@H]1CC[C@@H](Oc2cccc(-c3nc4cc(C(=N)N)c(F)cc4[nH]3)c2O)CC1
InChIKey: PGCMJGUJHGYJLK-TXEJJXNPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)nc2c1
InChIKey: FKTVUGSKIYLIGS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 344.37, ALogP 4.01, HBA 4, HBD 4, PSA 108.01, QED 0.33
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cccc(Cl)c2O)cc1
InChIKey: FKUAJSCZSYQJSF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 289.72, ALogP 2.58, HBA 3, HBD 4, PSA 99.2, QED 0.52
Compound (SMILES): Cc1cc(Br)c(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: LTXLJGIDFWWEQI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 348.2, ALogP 3, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)c(F)c2)c1
InChIKey: GDPHNLIBJUAUNC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 413.19, ALogP 2.98, HBA 3, HBD 4, PSA 99.2, QED 0.35
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)cc2c1
InChIKey: ZLSGXUVBYIIXKU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 343.39, ALogP 4.62, HBA 3, HBD 4, PSA 95.12, QED 0.32
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: WZKBBAOFHGSLQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.54, ALogP 4.76, HBA 5, HBD 0, PSA 28.48, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: IUIOIGDUPSHYOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.57, ALogP 3.75, HBA 6, HBD 0, PSA 37.71, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: CPTSTFKVXWZGEV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 462.45, ALogP 5.54, HBA 4, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): C[C@H]1CCC[C@H](Oc2cccc(-c3nc4cc(C(=N)N)c(F)cc4[nH]3)c2O)C1
InChIKey: AJFFZXMHLLIFML-RYUDHWBXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): C[C@H]1CC(C)(C)C[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: QAFICSIYHGIBDO-VOJFVSQTSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 396.47, ALogP 4.56, HBA 4, HBD 4, PSA 108.01, QED 0.38
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2cc1F
InChIKey: HGCWQYNOYKMTPT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 354.39, ALogP 3.68, HBA 4, HBD 4, PSA 108.01, QED 0.42
Compound (SMILES): CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: NSUDDASMRZSVON-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 342.37, ALogP 3.39, HBA 4, HBD 4, PSA 108.01, QED 0.42
Compound (SMILES): CCOc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: WFTWQOAJPRPDNQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 314.32, ALogP 2.76, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2cc1Cl
InChIKey: ZKCSMEOONDAYCX-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 370.84, ALogP 4.19, HBA 4, HBD 4, PSA 108.01, QED 0.41
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OCC4CCCO4)c3O)nc2cc1F
InChIKey: YLUBBMAMBPRAKF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.38, ALogP 2.92, HBA 5, HBD 4, PSA 117.24, QED 0.41
Compound (SMILES): C[C@H]1CCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: VHCWDBADFMDZND-QFYYESIMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.41, ALogP 3.93, HBA 4, HBD 4, PSA 108.01, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)OCC(=O)N3C)CC1
InChIKey: ZVSMANBKDHUTOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards 5-hydroxytryptamine 2C receptor in membranes from pig choroid plexus using [3H]N-methyl-mesulergine
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.48, ALogP 2.42, HBA 5, HBD 0, PSA 45.25, QED 0.8
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCN(C)CC5)c4)ccc23)c(Cl)cc1Cl
InChIKey: NPWDRTZQIHHHNK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against Src-transformed rat2 fibroblast cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 538.5, ALogP 6.64, HBA 7, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): COc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: RJQKKTLAFODUMP-MDZDMXLPSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.54, ALogP 6.2, HBA 3, HBD 1, PSA 59.67, QED 0.61
Compound (SMILES): C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: CMCDWLMEDRBWIR-GTNSWQLSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCc2ccc(C(=O)O)cc2)CCC1
InChIKey: UKQBTMIUJAZTON-ZRJJSESCSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Effective concentration which increases intracellular c-AMP production in mouse Prostanoid EP2 receptor
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 414.54, ALogP 4.16, HBA 4, HBD 3, PSA 94.83, QED 0.5
Compound (SMILES): C[C@@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: CMCDWLMEDRBWIR-DIFFPNOSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CC#CCCCC(=O)O)CCC1
InChIKey: LMDWTEGDIUBQOZ-PMHJYTGQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.52, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3O)nc2c1
InChIKey: URJKRCBBKTXOHS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Human Serine Protease Thrombin.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 252.28, ALogP 2.22, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C/C(=O)O)nc43)ccc21
InChIKey: FGQBLCYSBHFGFH-ZHACJKMWSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.5, ALogP 5.59, HBA 3, HBD 1, PSA 63.33, QED 0.71
Compound (SMILES): Cc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: IOYHUMXQADXBLL-MDZDMXLPSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.54, ALogP 6.5, HBA 2, HBD 1, PSA 50.44, QED 0.61
Compound (SMILES): CCCOc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: CWCPUIFVSMQHCH-ZHACJKMWSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 436.59, ALogP 6.98, HBA 3, HBD 1, PSA 59.67, QED 0.5
Compound (SMILES): O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CC3)N1
InChIKey: NPATVCXCHCPFCB-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity for the Dopamine receptor D2S was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 308.38, ALogP 2.66, HBA 3, HBD 2, PSA 50.36, QED 0.91