lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCc2c(Br)ccc(O)c2C1Cc1cc(OC)ccc1Br
InChIKey: BZIBNCUWDSRNQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 469.22, ALogP 5.48, HBA 3, HBD 1, PSA 32.7, QED 0.63
Compound (SMILES): CCN1CCc2c(Br)ccc(O)c2C1Cc1cc(OC)ccc1Br
InChIKey: OIDAOTIYTAARMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 455.19, ALogP 5.09, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): COc1ccc(NNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: IJTQUXKLUPYVCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.72, ALogP 3.11, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CC(=N)NCCCS(=O)(=O)C[C@H](N)C(=O)O
InChIKey: MODUAZXALHCQIK-ZETCQYMHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.31, ALogP -1.21, HBA 5, HBD 4, PSA 133.34, QED 0.25
Compound (SMILES): CC(=N)NCCCOC[C@H](N)C(=O)O
InChIKey: KJLNWMNPFJEDOK-ZETCQYMHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.24, ALogP -0.61, HBA 4, HBD 4, PSA 108.43, QED 0.25
Compound (SMILES): COc1ccc(C(=O)NNc2ccccc2)cc1
InChIKey: FUKLJLAWEQBGGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.28, ALogP 2.45, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): COc1ccc(C(=O)NNc2ccc(Cl)cc2)cc1
InChIKey: TZJTVKHEWKAGEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.72, ALogP 3.11, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in insect microsome after 15 mins
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): Oc1nc2ccccc2nc1Cc1ccccc1
InChIKey: XEVRCXXOIPCZGJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.27, ALogP 2.93, HBA 3, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: TZASTBIDWCFCGN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of Pgp by daunorubicin accumulation assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 586.69, ALogP 6.36, HBA 6, HBD 2, PSA 92.79, QED 0.21
Compound (SMILES): COc1ccc([P@@](=O)(OCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: DZWVTHAIOWIVNT-BJLXPSRBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory constant against recombinant human gelatinase B (Matrix metalloprotease-9)
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 444.35, ALogP 3.02, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): CCOCCOc1ccc([P@@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: OATYFBJQDLKLNJ-SMWWQBHQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory constant against recombinant human gelatinase B (Matrix metalloprotease-9)
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 516.45, ALogP 3.82, HBA 6, HBD 2, PSA 97.33, QED 0.2
Compound (SMILES): Cc1ccc(C(=O)NO)cc1
InChIKey: SFSSMGSFESHVQM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 151.16, ALogP 1.11, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(-c2ccccc2)cc1
InChIKey: JWLKPHOMARIZAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for its inhibition activity against the 5-LO in isolated enzyme
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 213.24, ALogP 2.47, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): COc1ccc([P@](=O)(OCCF)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: KFUADVZPCULIED-WRHNGFHOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 408.37, ALogP 2.43, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): COc1ccc([P@@](=O)(OCCF)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: KFUADVZPCULIED-KWMCUTETSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory constant against recombinant human gelatinase B (Matrix metalloprotease-9)
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 408.37, ALogP 2.43, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2c-4ccc3c2ccc2ccccc23)C1
InChIKey: ODUKWYWEUZJFKM-HNNXBMFYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Induction of poison effect at DNA topoisomerase 2 by G-quadruplex interaction polymerase stop assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 481.48, ALogP 4.78, HBA 6, HBD 2, PSA 97.79, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: UPGOYGICVAIMSE-CLOONOSVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 516.06, ALogP 3.82, HBA 6, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): C[C@H](CNc1ccc(CC(=O)NS(=O)(=O)c2ccccc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: XONYCBGQLPOOHV-KOSHJBKYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.04, ALogP 3.51, HBA 6, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): C[C@H](CNc1ccc(CC(=O)NS(C)(=O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: BYSACIMZJPDRSE-KUHUBIRLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.97, ALogP 2.08, HBA 6, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3ccc(I)cc32)cc1N1CCNCC1
InChIKey: JZKXKHVOIUMWCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as the radioligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 499.37, ALogP 2.46, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2c-4ccc3c2ccc2ccccc23)C1
InChIKey: ODUKWYWEUZJFKM-OAHLLOKOSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Induction of poison effect at DNA topoisomerase 2 by G-quadruplex interaction polymerase stop assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 481.48, ALogP 4.78, HBA 6, HBD 2, PSA 97.79, QED 0.35
Compound (SMILES): NNC(=O)c1ccc2ccccc2c1
InChIKey: RARLPRMZJNIQGU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 186.21, ALogP 1.44, HBA 2, HBD 2, PSA 55.12, QED 0.4
Compound (SMILES): Nc1ccc(C(=O)NO)cc1
InChIKey: DKGYBSPSUUVQRL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase as substrate by fluorescent microplate reader assay
Measurement: IC50 = 7138 nM (pChEMBL 5.150000095367432)
Descriptors: MW 152.15, ALogP 0.39, HBA 3, HBD 3, PSA 75.35, QED 0.31
Compound (SMILES): CCOCCOc1ccc([P@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: OATYFBJQDLKLNJ-QGFSVNGOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory constant against recombinant human gelatinase B (Matrix metalloprotease-9)
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 516.45, ALogP 3.82, HBA 6, HBD 2, PSA 97.33, QED 0.2
Compound (SMILES): O=C(/C=C/c1ccccc1)NO
InChIKey: UVDDFTZLVFIQFL-VOTSOKGWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 19460 nM (pChEMBL 4.710000038146973)
Descriptors: MW 163.18, ALogP 1.21, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): CCOCCOc1ccc([P@@](=O)(OCC)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: SQYRXZTYDRVAMZ-ROTAYESASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory constant against recombinant human gelatinase B (Matrix metalloprotease-9)
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 448.46, ALogP 2.89, HBA 6, HBD 2, PSA 97.33, QED 0.25
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CCN1CCOCC1)CC2
InChIKey: IRFDYMHWMBALRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition constant for in vitro inhibition of [3H]ketanserin binding to rat frontal cortex membranes 5-hydroxytryptamine 2A receptor
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 290.41, ALogP 2.35, HBA 3, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIKey: FCXJOLOVMMCCLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 395.47, ALogP 4.17, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(ccc(O)c2O)C1
InChIKey: JQHSYAQISCFWOK-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 263.38, ALogP 3.08, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(OC)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QFVUNUQQZFBNDU-MTGCXMICSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its receptor binding affinity at [3H]cyclo[D-pen2,p-cl-Phe4,D-Pen5](delta receptor) to opioid receptor in guinea pig brain
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1375.69
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCN(c3ccccn3)CC1)CC2=O
InChIKey: QBAMJMVYHOCCMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 2.66, HBA 5, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C1CC(CN2CCN(c3ccccn3)CC2)Cc2ccccc21
InChIKey: HFXFSRVPQGPLAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.42, ALogP 2.65, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)o1
InChIKey: TXJUTRJFNRYTHH-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Binding affinity to complement factor D (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 163.13, ALogP 0.48, HBA 3, HBD 1, PSA 63.07, QED 0.61
Compound (SMILES): COc1ccc([P@@](=O)(OCC(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: YYRRVFYCIQQYHU-CQGGRAHPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory constant against recombinant human gelatinase B (Matrix metalloprotease-9)
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 426.36, ALogP 2.73, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): c1ccc2c(c1)CCN(Cc1c[nH]c3ncccc13)C2
InChIKey: BGJDVOKZOHLJPT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human dopamine D4 receptor stably expressed in HEK293 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 263.34, ALogP 3.12, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): c1ccc(CCC2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: YLBNUQZHSMXDAJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human dopamine D4 receptor stably expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 319.45, ALogP 4.41, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: QESXIMMZZQIWKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.5, ALogP 4.61, HBA 6, HBD 0, PSA 64.8, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: LIGTZTZBNDYZHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 425.5, ALogP 4.18, HBA 5, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): c1ccc(CCC2CCN(Cc3cc4ccc[nH]c-4n3)CC2)cc1
InChIKey: DZHAENXWCJQFRP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human dopamine D4 receptor stably expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 319.45, ALogP 4.36, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: OTRBXADIASNSBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 408.47, ALogP 4.6, HBA 5, HBD 0, PSA 55.57, QED 0.63
Compound (SMILES): O=C(O)C1NCCc2c(O)noc21
InChIKey: YRSIGIYXZNQZCI-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H[AMPA from rat recombinant GluA2(R)o expressed in sS9 cells
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 184.15, ALogP -0.35, HBA 5, HBD 3, PSA 95.59, QED 0.55
Compound (SMILES): c1c[nH]c2nc(CN3CCc4ccccc4C3)cc-2c1
InChIKey: ZNJRNDKOAPREMV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human dopamine D4 receptor stably expressed in HEK293 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 263.34, ALogP 3.07, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): C1=C(/C=C/c2ccccc2)CCN(CCc2cc3ccc[nH]c-3n2)C1
InChIKey: ZCOIFCGQTTYDFL-CMDGGOBGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human dopamine D4 receptor stably expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 329.45, ALogP 4.4, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): Clc1ccc(N2CCN(CCc3cc4ccc[nH]c-4n3)CC2)cc1
InChIKey: QUCXOFSWCJSLHA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human dopamine D4 receptor stably expressed in HEK293 cells
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 340.86, ALogP 3.53, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(CCc3c[nH]c4ncccc34)CC2)cc1
InChIKey: DUTVAWSMMMBCQT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human dopamine D4 receptor stably expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 336.44, ALogP 2.94, HBA 4, HBD 1, PSA 44.39, QED 0.78
Compound (SMILES): Nc1ccc([As](=O)(O)O)cc1
InChIKey: XKNKHVGWJDPIRJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 217.06
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CCN1CCN(c3ccccc3OC)CC1)CC2
InChIKey: LHGSFGIUUOTCPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition constant for in vitro inhibition of [3H]ketanserin binding to rat frontal cortex membranes 5-hydroxytryptamine 2A receptor
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 395.55, ALogP 3.85, HBA 4, HBD 1, PSA 48.57, QED 0.81
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ccccc21
InChIKey: BWEAUXJVFDVRAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 378.45, ALogP 4.59, HBA 4, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: ODWUYZAAMNLBKT-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Antagonist activity at rat homomeric recombinant GluR3 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.77, ALogP 4.84, HBA 2, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): O=C(Nc1cc(NC(=O)c2ccccc2)c(C(=O)O)cc1C(=O)O)c1ccccc1
InChIKey: UUDYZUDTQPLDDP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.38, ALogP 3.59, HBA 4, HBD 4, PSA 132.8, QED 0.5
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: QRRARWFCZGWJJY-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: In vitro inhibitory activity against Ionotropic glutamate receptor AMPA 2 of HEK293 cells in FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.6, ALogP 4.44, HBA 2, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCN(c3ccccn3)CC1)C2
InChIKey: XGKXPQMZVGRMDJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 2.67, HBA 6, HBD 0, PSA 54.9, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCN(c3ccccc3OC)CC1)CC2=O
InChIKey: MQXFERLTNJGIPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 380.49, ALogP 3.27, HBA 5, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCN(c3ccccc3OC)CC1)C2
InChIKey: HOKRGWVLSKYIGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.51, ALogP 3.28, HBA 6, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): CCc1[nH]c(N)nc2nc(C)c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c1-2
InChIKey: IKBNTIZRQVNJHZ-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Compound was evaluated as inhibitor of Escherichia coli Dihydrofolate reductase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 453.5, ALogP 2.2, HBA 6, HBD 5, PSA 171.29, QED 0.31
Compound (SMILES): CCc1[nH]c(N)nc2ncc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c1-2
InChIKey: HAHWOBDKTAQBFE-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Compound was evaluated as inhibitor of Escherichia coli thymidylate synthase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 439.47, ALogP 1.89, HBA 6, HBD 5, PSA 171.29, QED 0.32
Compound (SMILES): NC(N)=NCCCC(NC(=O)c1ccc2ccc3cccc4ccc1c2c34)C(=O)NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O
InChIKey: JPEXILGJQXELHF-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: Dissociation constant for TAR RNA
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 706.8, ALogP -2.21, HBA 12, HBD 11, PSA 300.04, QED 0.03
Compound (SMILES): CC(NC(C)(C)C)C(O)c1ccccc1
InChIKey: USKJECUROJSHQU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 207.32, ALogP 2.5, HBA 2, HBD 2, PSA 32.26, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Compound was evaluated for inhibition of human AGTR2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
InChIKey: XJMOSONTPMZWPB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): CC1=C(/C=C/c2occc2/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: GEEFKEZJFGRKJY-RFJZBCCMSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Inhibition of [3H]-9-cis RA binding to Retinoid X receptor RXR gamma
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 326.44, ALogP 5.86, HBA 2, HBD 1, PSA 50.44, QED 0.54
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at ionomycin-stimulated TRPV1 (unknown origin) activation
Measurement: EC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): NC1CC(N)C(OC2OC(CNC(=O)c3ccc4ccc5cccc6ccc3c4c56)C(O)C(O)C2N)C(O)C1O
InChIKey: KGCPGAGFXSSPEB-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: Dissociation constant for TAR RNA
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 550.61, ALogP -0.75, HBA 10, HBD 8, PSA 206.54, QED 0.15
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): CC1=C(/C=C/c2ccccc2/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: ZCPDAPYQPPOYPN-SSQQRFAJSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Inhibition of [3H]-9-cis RA binding to Retinoid X receptor RXR gamma
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 336.48, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): NC1=CC(=O)C(=O)c2cccnc21
InChIKey: WIPMQCOMGHCENO-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 174.16, ALogP 0.15, HBA 4, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): CC[C@@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
InChIKey: YNGZJSALRCLELM-YKCBXCCJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CC[C@@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
InChIKey: YNGZJSALRCLELM-YAJHFMINSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CCC#N)C(=O)NC3=O
InChIKey: ZVNYZPSVRMHUSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Mus musculus
UniProt: P16277
Assay: Tested for inhibition of general tyrosine-specific protein kinase activity from murine B cell lysate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.44, ALogP 4.25, HBA 6, HBD 1, PSA 89.05, QED 0.44
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)N1CCCC1)NC(=O)Nc1ccc(Cl)cc1
InChIKey: VJHDZLBKGPSGON-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]gastrin to Cholecystokinin type B receptor from guinea pig gastric glands
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 493.09, ALogP 5.44, HBA 3, HBD 2, PSA 81.75, QED 0.34
Compound (SMILES): CC[C@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-FVCZOJIISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)OCc1ccccc1)NC(=O)Nc1ccc(Cl)cc1
InChIKey: MZWIKTNSIAYTJX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]gastrin to Cholecystokinin type B receptor from guinea pig gastric glands
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 530.11, ALogP 6.56, HBA 4, HBD 2, PSA 87.74, QED 0.19
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CC(O)CN(C)C)C(=O)NC3
InChIKey: XIXAQIBBURNBNH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Mus musculus
UniProt: P16277
Assay: Tested for inhibition of general tyrosine-specific protein kinase activity from murine B cell lysate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.55, ALogP 3.61, HBA 6, HBD 2, PSA 71.66, QED 0.42
Compound (SMILES): CC[C@@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
InChIKey: YNGZJSALRCLELM-SMOSDQRPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CC[C@@H](C)N(C[C@@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
InChIKey: YNGZJSALRCLELM-XNFNUYLZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(Cc3ccccc3)c2=O)cn1
InChIKey: HWLOTFLJLWOMHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.52, ALogP 3.73, HBA 6, HBD 0, PSA 81.92, QED 0.48
Compound (SMILES): CN(C)CC(O)Cn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3
InChIKey: VKOHANATKXXKCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Mus musculus
UniProt: P16277
Assay: Tested for inhibition of general tyrosine-specific protein kinase activity from murine B cell lysate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 3.61, HBA 5, HBD 2, PSA 62.43, QED 0.46
Compound (SMILES): CC[C@@H](C)N(C[C@@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-WOUAJJJCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate
Measurement: Ki = 1778 nM (pChEMBL 5.75)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CCCN(CCC)C(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: WEXKAPNOTMKOCB-QHCPKHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]gastrin to Cholecystokinin type B receptor from guinea pig gastric glands
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 463.58, ALogP 4.44, HBA 4, HBD 2, PSA 91.5, QED 0.39
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIKey: ZCLCUGHPNSTPGZ-FQEVSTJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- CCK-33 to rat pancreas
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 429.56, ALogP 4.34, HBA 3, HBD 3, PSA 102.5, QED 0.39
Compound (SMILES): CCCN(CCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIKey: XKEPEJGXYZMKLY-MRXNPFEDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]gastrin to Cholecystokinin type B receptor from guinea pig gastric glands
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 373.45, ALogP 2.78, HBA 3, HBD 3, PSA 102.5, QED 0.6
Compound (SMILES): CC[C@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-FEHORTKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CC[C@@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-ACZWYYKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)OCC)NC(=O)Nc1ccc(Cl)cc1
InChIKey: SVSAJVRNZAELLC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]gastrin to Cholecystokinin type B receptor from guinea pig gastric glands
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 468.04, ALogP 5.38, HBA 4, HBD 2, PSA 87.74, QED 0.27
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)Nc1cccc(OC)c1
InChIKey: WCLONOKYROXQCI-FQEVSTJZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]gastrin to Cholecystokinin type B receptor from guinea pig gastric glands
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.57, ALogP 4.26, HBA 4, HBD 3, PSA 107.97, QED 0.36
Compound (SMILES): CCCN(CCC)C(=O)[C@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIKey: XKEPEJGXYZMKLY-INIZCTEOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]gastrin to Cholecystokinin type B receptor from guinea pig gastric glands
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 373.45, ALogP 2.78, HBA 3, HBD 3, PSA 102.5, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5cc(OC)ccc5n(CCC#N)c4c1n2C)CNC3=O
InChIKey: FZZDUVAXHUWJEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Mus musculus
UniProt: P16277
Assay: Tested for inhibition of general tyrosine-specific protein kinase activity from murine B cell lysate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.49, ALogP 4.61, HBA 6, HBD 1, PSA 81.21, QED 0.44
Compound (SMILES): CC[C@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-CPLUKWAASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)N1CCCC1)NC(=O)Nc1cccc(OC)c1
InChIKey: DTSANQSRTBGPPK-XMMPIXPASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]gastrin to Cholecystokinin type B receptor from guinea pig gastric glands
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 488.67, ALogP 4.8, HBA 4, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): Nc1n[nH]c(N2CCN(Cc3ccccc3)CC2)n1
InChIKey: VWKYWZGILRQBCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  5585 nM (pChEMBL 5.252999782562256)
Descriptors: MW 258.33, ALogP 0.71, HBA 5, HBD 2, PSA 74.07, QED 0.85
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)Nc1cccc(OC)c1
InChIKey: WCLONOKYROXQCI-HXUWFJFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]gastrin to Cholecystokinin type B receptor from guinea pig gastric glands
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 435.57, ALogP 4.26, HBA 4, HBD 3, PSA 107.97, QED 0.36
Compound (SMILES): CC1(C)CC1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: JHLKLBNQQLKWOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.51, ALogP 4.17, HBA 5, HBD 0, PSA 69.03, QED 0.61
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)Nc1ccc(Cl)cc1
InChIKey: GFMBISIECXFEJK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]gastrin to Cholecystokinin type B receptor from guinea pig gastric glands
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.98, ALogP 4.9, HBA 3, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): C[C@H]1C[C@@H]1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: QIJCIOJDEAVNCZ-WMLDXEAASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.49, ALogP 3.78, HBA 5, HBD 0, PSA 69.03, QED 0.64
Compound (SMILES): CCCCCc1cc(O)cc(O)c1
InChIKey: IRMPFYJSHJGOPE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 180.25, ALogP 2.83, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2Oc2ccc(F)cc2)cc1
InChIKey: HDQQMCAWIOCJQX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.49, ALogP 4.29, HBA 6, HBD 0, PSA 78.26, QED 0.44
Compound (SMILES): C[C@@H]1C[C@H]1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: QIJCIOJDEAVNCZ-PBHICJAKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 3.78, HBA 5, HBD 0, PSA 69.03, QED 0.64
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N(C1CCCCC1)C1CCCCC1
InChIKey: OKFKXUMMUSRABT-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]gastrin to Cholecystokinin type B receptor from guinea pig gastric glands
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 453.58, ALogP 4.63, HBA 3, HBD 3, PSA 102.5, QED 0.54
Compound (SMILES): CC1(Cn2ncc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2=O)CC1
InChIKey: YOZCXTOUYGNYMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.49, ALogP 3.92, HBA 5, HBD 0, PSA 69.03, QED 0.64
Compound (SMILES): O=C(CC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N(C1CCCCC1)C1CCCCC1)OCc1ccccc1
InChIKey: PTDFHLSKIRCZAD-LJAQVGFWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]gastrin to Cholecystokinin type B receptor from guinea pig gastric glands
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 543.71, ALogP 6.28, HBA 4, HBD 2, PSA 91.5, QED 0.29
Compound (SMILES): C[C@H]1C[C@H]1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: QIJCIOJDEAVNCZ-YOEHRIQHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 3.78, HBA 5, HBD 0, PSA 69.03, QED 0.64
Compound (SMILES): Cc1ccccc1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c1=O
InChIKey: WNCYUQUVRZHMFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.53, ALogP 4.34, HBA 5, HBD 0, PSA 69.03, QED 0.47
Compound (SMILES): CC(C1CC1)n1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: VYZKNVAXMQPLHY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 4.09, HBA 5, HBD 0, PSA 69.03, QED 0.63
Compound (SMILES): C[C@H]1C(Cn2ncc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2=O)[C@@H]1C
InChIKey: HUPDAGNLIGTVIB-HUUCEWRRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.51, ALogP 4.02, HBA 5, HBD 0, PSA 69.03, QED 0.62
Compound (SMILES): CCCN1CCc2cc(O)cc3c2C1Cc1ccccc1O3
InChIKey: KAVZPHXMOSLALD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 4.05, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2-c2ccccc2)cc1
InChIKey: DLKXEUZPQFMNLH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.5, ALogP 4.03, HBA 5, HBD 0, PSA 69.03, QED 0.49
Compound (SMILES): CC(C)(C)n1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c1=O
InChIKey: ZUQFJMIWJIBLTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 3.74, HBA 5, HBD 0, PSA 69.03, QED 0.69
Compound (SMILES): CC(=O)NC(C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)NC(Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(C)O
InChIKey: POEPROHXWZELFO-XNWJXSQGSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Antagonistic activity against Tachykinin receptor 3 was determined in the rat everted portal vein (RPV)
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 639.75, ALogP 2.6, HBA 7, HBD 4, PSA 149.84, QED 0.18
Compound (SMILES): CC(=O)OCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O)C(=O)NCC(C)C
InChIKey: FQFQVINPQPAWNY-ROHNOIKCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of human renin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 563.69, ALogP 1.81, HBA 7, HBD 5, PSA 171.13, QED 0.17
Compound (SMILES): CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O)C(=O)NCC(C)C
InChIKey: KWRXVLZWXUNSLX-SBFWRKJZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of human renin
Measurement: Ki = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 519.68, ALogP 2.66, HBA 5, HBD 5, PSA 144.83, QED 0.21
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3nccs3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: HUQIOADISQYXAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 3.62, HBA 7, HBD 0, PSA 81.92, QED 0.47