lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(F)cc1F
InChIKey: PUPSMRYNKVZVOY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.49, ALogP 4.85, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): C=CCOc1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1
InChIKey: GLFNUCXUQUABQY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.58, ALogP 5.14, HBA 4, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC2CN3C(=O)Nc4ccccc4C3=N2)CC1
InChIKey: ZAKQYSXDZKMEJJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1A adrenergic receptor of rat submaxillary gland membranes
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C(=O)C(N)=O)c3c2C1
InChIKey: YHKGAKFTSNNUIP-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 341.46, ALogP 2.82, HBA 3, HBD 2, PSA 79.19, QED 0.6
Compound (SMILES): O=C1Nc2ccccc2C2=NC(CN3CCN(c4ccccc4)CC3)CN12
InChIKey: ONSOQRPYFKDOEB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.45, ALogP 2.49, HBA 4, HBD 1, PSA 51.18, QED 0.91
Compound (SMILES): COc1cccc(N2CCN(CCCCC34CCCc5cccc(c53)NC4=O)CC2)c1
InChIKey: RICXTHKKAYORIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 419.57, ALogP 4.21, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CN(C)C(=O)n1c2c(c3ccccc31)CCN(CCCCC13CCCc4cccc(c41)NC3=O)C2
InChIKey: TUBRLHOQXLOEAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.62, ALogP 4.93, HBA 4, HBD 1, PSA 57.58, QED 0.54
Compound (SMILES): O=C1N[C@H](CS)C(=O)N(CC2CCCCC2)[C@@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-IAGOWNOFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (Matrix metalloprotease-1)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
InChIKey: JBQOYPLKTTXLSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Compound was evaluated for its ability to displace [3H]5-CT binding from cloned human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells.
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 386.54, ALogP 5.17, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCCCCCOc1nsnc1C1=CCC(C)N(C)C1
InChIKey: AYKBHKPBCKQZIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]pirenzepine in rat cerebral cortical membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 295.45, ALogP 3.6, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): COc1nsnc1C1=CCCN(C)C1
InChIKey: MVFFDRHJDZRXRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]oxotremorine-M (Oxo-M) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 211.29, ALogP 1.27, HBA 5, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCCN
InChIKey: MYXJMBOKEUCOAG-ACHIHNKUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 760.74, ALogP 5.53, HBA 7, HBD 5, PSA 133.52, QED 0.11
Compound (SMILES): O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: IULOBWFWYDMECP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.83, ALogP 2.49, HBA 3, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DSEPKSLFXGYPIU-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): FC(F)(F)c1ccc(NC(=S)c2cnoc2C2CC2)cc1
InChIKey: NIFLXVUORSUDQV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 312.32, ALogP 4.36, HBA 3, HBD 1, PSA 38.06, QED 0.85
Compound (SMILES): CCc1oncc1/C(S)=N/c1ccc(N(C)C)cc1
InChIKey: MRKYCRGTBDKLPH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 275.38, ALogP 3.31, HBA 4, HBD 1, PSA 41.63, QED 0.53
Compound (SMILES): CCc1oncc1/C(S)=N/c1ccc(OC(F)(F)F)cc1
InChIKey: LPSPGMRRGMGLRZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 316.3, ALogP 4.14, HBA 4, HBD 1, PSA 47.62, QED 0.52
Compound (SMILES): CC(C)(C)NC(=O)N(Cc1ccncc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: IQYYZQHLJFWTTR-ZTURCVLQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 19.01 nM (pChEMBL 7.71999979019165)
Descriptors: MW 639.76, ALogP 2.7, HBA 7, HBD 5, PSA 179.64, QED 0.15
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3cccnc3)cc2)c1
InChIKey: UBSXOBOLHKXKMV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 374.44, ALogP 3.1, HBA 4, HBD 4, PSA 112.09, QED 0.29
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(=O)C(=O)N(CC)CC)c3c2C1
InChIKey: REIFSICUZLPXAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 397.56, ALogP 4.2, HBA 3, HBD 1, PSA 56.41, QED 0.51
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3c[nH]cn3)cc2)c1
InChIKey: RZYRJOMZMJXYOU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 363.42, ALogP 2.43, HBA 4, HBD 5, PSA 127.88, QED 0.25
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(=O)C(F)(F)F)c3c2C1
InChIKey: FNUVHMFBVOHLQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.43, ALogP 4.89, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3cccc(C(N)=O)c3)cc2)c1
InChIKey: LGGSWURRUMPZNN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.48, ALogP 2.8, HBA 4, HBD 5, PSA 142.29, QED 0.22
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3c(ccn3C)c2C1
InChIKey: VAATVGITWGBTOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 302.44, ALogP 4.3, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): Cc1ncc2c(c1O)COP(=O)(O)OC2
InChIKey: KCAJHODRYGNBSX-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1)
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 231.14, ALogP 1.24, HBA 5, HBD 2, PSA 88.88, QED 0.65
Compound (SMILES): O=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-DLBZAZTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (Matrix metalloprotease-1)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): O=C1Nc2ccc(O)c3c2C1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
InChIKey: NPUZNBQJTXDJJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 402.54, ALogP 4.88, HBA 3, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): NCCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1
InChIKey: PDNGGOJOABECHQ-PXLJZGITSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 793.2, ALogP 5.89, HBA 7, HBD 6, PSA 162.2, QED 0.07
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-HNNXBMFYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCc1oncc1/C(S)=N/c1ccc(C#N)cc1
InChIKey: KIVMTANTPZXENX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 257.32, ALogP 3.12, HBA 4, HBD 1, PSA 62.18, QED 0.52
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
InChIKey: ICOOOYKBBQSJND-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 316.42, ALogP 4.1, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@H](CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)Cc1ccccc1)OCc1ccccn1
InChIKey: OZQWBODNYVYJSQ-GXKGPRLESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV protease
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 806.92, ALogP 7.5, HBA 9, HBD 5, PSA 180.87, QED 0.06
Compound (SMILES): Nc1ccccc1N
InChIKey: GEYOCULIXLDCMW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 108.14, ALogP 0.85, HBA 2, HBD 2, PSA 52.04, QED 0.48
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2cc3ccc(Cl)cc3s2)c1
InChIKey: CQCFAZNDHSUIBD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 387.89, ALogP 3.91, HBA 4, HBD 4, PSA 99.2, QED 0.29
Compound (SMILES): NCc1nc2cc(NCc3ccccc3Sc3ccccc3)ccc2[nH]1
InChIKey: XLJMVHQJGGOMCU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Mus musculus
UniProt: P41245
Assay: Inhibitory concentration was determined against murine gelatinase B
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 360.49, ALogP 4.78, HBA 4, HBD 3, PSA 66.73, QED 0.46
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ccc(-c4ccccc4)cc3)nc2N2CC3(CCCC3)N=C12
InChIKey: ZOONDZXUMNNZKJ-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 411.51, ALogP 4.24, HBA 4, HBD 1, PSA 64.59, QED 0.7
Compound (SMILES): CCN1C(=O)c2[nH]c(C)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: QMINYJDOFVFKDZ-BDAKNGLRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 259.31, ALogP 1.29, HBA 4, HBD 1, PSA 64.59, QED 0.83
Compound (SMILES): CN(C)CCOC(C)(c1ccccc1)c1ccccn1
InChIKey: HCFDWZZGGLSKEP-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 270.38, ALogP 2.92, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): O=C1N[C@H](CS)C(=O)N(CC2CCCCC2)[C@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-SJORKVTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (Matrix metalloprotease-1)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): CCCCCCCCN1C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H]1CS
InChIKey: OJTZLTNPSXOOEU-DLBZAZTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (Matrix metalloprotease-1)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.53, ALogP 2.61, HBA 4, HBD 2, PSA 62.3, QED 0.5
Compound (SMILES): O=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-IRXDYDNUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metalloprotease-1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCC[C@H](NS(=O)(=O)c4cccc5ccccc45)C(=O)N32)C1O
InChIKey: WVMPDSGIEWZIGF-SSKPAXEGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro ability to inhibit the activity of human alpha Thrombin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 542.66, ALogP 0.82, HBA 6, HBD 5, PSA 168.92, QED 0.28
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CSSSSC[C@@H]3NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CSSSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(N)=O)NC1=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSSSSC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N4)NC3=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCN=C(N)N)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: ZLKHOOSBNUOOBR-LXDMXSLBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration against mouse Melanocortin 1 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 5511.8
Compound (SMILES): CC(=O)NN[C@H]1CSSSSC[C@@H]2NC(=O)[C@@H]3CSSSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CSSSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5c[nH]cn5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC2=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NN(Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N4
InChIKey: VXPXNPZGHGRGER-GVUQCVNKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration against mouse Melanocortin 1 receptor
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 4418.35
Compound (SMILES): O=C1Nc2ccc(Br)c3c2C1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
InChIKey: YSXGSFDZDXWYCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 465.44, ALogP 5.93, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): Cc1cc(NS(C)(=O)=O)c(C)c(N(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: QXKZDERIEXFHIZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.54, ALogP 4.88, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): NC(=O)c1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIKey: MAWMLRNFZVOZSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 432.57, ALogP 3.3, HBA 4, HBD 2, PSA 78.67, QED 0.66
Compound (SMILES): CC(C)CCc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: GFNWQHUTDMIXGV-MSOLQXFVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 391.52, ALogP 3.7, HBA 5, HBD 0, PSA 53.73, QED 0.78
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ncc[nH]2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: AVZGVMQOUWKHNB-CVEARBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.47, ALogP 2.43, HBA 6, HBD 1, PSA 82.41, QED 0.73
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2CCO)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: KJZFWWGEUGRCKR-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 1.65, HBA 6, HBD 1, PSA 73.96, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)N(Cc1ccncc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: YKTNGJFMMFMSNS-ZLBDCPSSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 105.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 618.74, ALogP 2.65, HBA 7, HBD 5, PSA 175.98, QED 0.18
Compound (SMILES): C[C@H](c1ccccc1)N(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C
InChIKey: JWZDCFNILWOTAP-KHYBTIFKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 6501.3 nM (pChEMBL 5.190000057220459)
Descriptors: MW 631.77, ALogP 3.82, HBA 6, HBD 5, PSA 163.09, QED 0.18
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccc(NC(C)=O)cc1
InChIKey: LLAJBLFZUCLTEG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.58, ALogP 4.45, HBA 10, HBD 1, PSA 123.55, QED 0.29
Compound (SMILES): CC12CCC3C(C(=O)C=C4CCCCC43C)C1CCC2=O
InChIKey: SVDSXMKJDCDWLU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC12CCC3C4CCCCC4=CC(=O)C3C1CCC2=O
InChIKey: YRRGNZGUKMXMKK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.39, ALogP 3.7, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Cc1nc2c(n1Cc1ccccc1)N1CC3(CCCC3)N=C1N(C)C2=O
InChIKey: XHBWSWWRJPPKTF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 349.44, ALogP 2.81, HBA 5, HBD 0, PSA 53.73, QED 0.84
Compound (SMILES): CC(C)(C)c1oncc1/C(S)=N/c1ccc(OC(F)(F)F)cc1
InChIKey: NIRKLROWTIXVRH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.36, ALogP 4.88, HBA 4, HBD 1, PSA 47.62, QED 0.49
Compound (SMILES): CC(C)(C)c1oncc1/C(S)=N/c1ccc(C(F)(F)F)cc1
InChIKey: RQBVMYZWZZMVFD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.36, ALogP 5, HBA 3, HBD 1, PSA 38.39, QED 0.48
Compound (SMILES): Cc1ccc(NS(C)(=O)=O)c(C)c1N(Cc1ccccc1)Cc1ccccc1
InChIKey: QKZSCCWAEXBTGV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.54, ALogP 4.88, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(CN(C)C)c3c2C1
InChIKey: BZORTZGFMNCZKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 327.52, ALogP 4.21, HBA 2, HBD 1, PSA 22.27, QED 0.82
Compound (SMILES): CC(=O)/C(C#N)=C(/S)Nc1ccc(C(F)(F)F)cc1
InChIKey: MQNVFTIIHYGBRF-ZHACJKMWSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.28, ALogP 3.37, HBA 4, HBD 2, PSA 52.89, QED 0.51
Compound (SMILES): Cc1oncc1/C(S)=N/c1ccc(C#N)cc1
InChIKey: MPPALKMLXLRVOS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 243.29, ALogP 2.86, HBA 4, HBD 1, PSA 62.18, QED 0.5
Compound (SMILES): CCS(=O)(=O)Nc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1C
InChIKey: BWDOSZCEEIQXJI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 394.54, ALogP 4.96, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: DTTTZZCMPBDZIE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 366.49, ALogP 4.26, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccnc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: VTSBKELYNFGGFW-MOPGFXCFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 412.5, ALogP 3.1, HBA 6, HBD 0, PSA 66.62, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1CO
InChIKey: VIZJBWNADGOMCJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 396.51, ALogP 3.76, HBA 4, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(CC(F)(F)F)c3c2C1
InChIKey: LKUMKJQSYINUSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 352.44, ALogP 5.25, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCCCCCc1oncc1/C(S)=N/c1ccc(OC(F)(F)F)cc1
InChIKey: SDAHPIOXSQDXBF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.41, ALogP 5.7, HBA 4, HBD 1, PSA 47.62, QED 0.28
Compound (SMILES): Nc1cccc(-c2cccc3c2[nH]c2ccc4ccc(O)cc4c23)c1
InChIKey: HUTFUJBMULIPDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin dependent kinase CDK4/B
Measurement: IC50 = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 324.38, ALogP 5.43, HBA 2, HBD 3, PSA 62.04, QED 0.36
Compound (SMILES): CC(C)(C)c1oncc1/C(S)=N/c1ccc(C#N)cc1
InChIKey: WNOGVYDXZLTNLD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.37, ALogP 3.85, HBA 4, HBD 1, PSA 62.18, QED 0.52
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c2c(c1O)COP(=O)(O)OC2
InChIKey: GGJCEYXTBFQGRQ-WUKNDPDISA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: Compound was tested in a functional ion channel assay of ATP-induced current at recombinant rat P2X1 receptor expressed in Xenopus oocytes.
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 495.38, ALogP 2.15, HBA 11, HBD 4, PSA 222.34, QED 0.27
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C(=O)C(N)=O)c3c2C1
InChIKey: YHKGAKFTSNNUIP-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 341.46, ALogP 2.82, HBA 3, HBD 2, PSA 79.19, QED 0.6
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CSSSSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: OKOCHODOEYLAGS-IYYUMRKJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration against mouse Melanocortin 1 receptor
Measurement: EC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1437.72
Compound (SMILES): Cc1oncc1/C(S)=N/c1ccc(OC(F)(F)F)cc1
InChIKey: PEYVLAAQIPTISS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 302.28, ALogP 3.89, HBA 4, HBD 1, PSA 47.62, QED 0.53
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(=O)C(N)=O)c3c2C1
InChIKey: YHKGAKFTSNNUIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 341.46, ALogP 2.82, HBA 3, HBD 2, PSA 79.19, QED 0.6
Compound (SMILES): CCc1oncc1/C(S)=N/c1ccc(C(F)(F)F)cc1
InChIKey: AYCJWIUQHDFLPO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.31, ALogP 4.26, HBA 3, HBD 1, PSA 38.39, QED 0.52
Compound (SMILES): Cc1oncc1C(=S)Nc1ccc(N(C)C)cc1
InChIKey: OIVNBQZGSRWSPX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.35, ALogP 2.84, HBA 4, HBD 1, PSA 41.3, QED 0.86
Compound (SMILES): COc1cccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)c1
InChIKey: FXPSJROJKAQZAS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 410.54, ALogP 4.58, HBA 4, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(C)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: YQGXZPSEAUHNIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.63, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): CC1(C)OC(=O)C(OC2CC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: GHLMRMVYQUSAQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 322.38, ALogP 2.32, HBA 5, HBD 0, PSA 69.67, QED 0.8
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1
InChIKey: MKCBXPWPMVJKNB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 408.52, ALogP 4.47, HBA 4, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]c(C#N)cc3c2C1
InChIKey: WDDZPZKGLZNGEH-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: KCGRCWANRPFPEE-GMKIGUAOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 755.96, ALogP 4.25, HBA 8, HBD 5, PSA 172.32, QED 0.25
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: BXXKSGNCOZTWCZ-BKGDRJHFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 727.9, ALogP 3.47, HBA 8, HBD 5, PSA 172.32, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: OWYWHGKNWSVKDF-RTNMLALUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 687.84, ALogP 2.83, HBA 8, HBD 5, PSA 172.32, QED 0.26
Compound (SMILES): CCCCCCc1oncc1/C(S)=N/c1ccc(C(F)(F)F)cc1
InChIKey: OYYTWZLQBVEXHQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.41, ALogP 5.82, HBA 3, HBD 1, PSA 38.39, QED 0.29
Compound (SMILES): CN(C)c1ccc(NC(=S)c2cnoc2C(C)(C)C)cc1
InChIKey: RUMRZFPCJLBUKV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.43, ALogP 3.83, HBA 4, HBD 1, PSA 41.3, QED 0.87
Compound (SMILES): CN(C)c1ccc(NC(=S)c2cnoc2C2CCCCC2)cc1
InChIKey: OSNVLHKZNJTJEW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.47, ALogP 4.58, HBA 4, HBD 1, PSA 41.3, QED 0.83
Compound (SMILES): Cc1c(C)c(C=O)c(C)c(C(CCCCCC(=O)O)c2ccccc2)c1O
InChIKey: USVBAWGFPLBILY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for its ability to inhibit specific binding of [3H]U-46619 to Thromboxane A2/ Prostaglandin H2 receptor in guinea pig platelet membrane
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.47, ALogP 5.3, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CC12CCCCC1=CC(=O)C1C2CCC2(C)C(O)CCC12
InChIKey: JSCPJFKOQRKNTI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(=O)c4ccccc4)c3c2C1
InChIKey: WYHYLXRVYVASMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 374.53, ALogP 5.38, HBA 2, HBD 1, PSA 36.1, QED 0.56
Compound (SMILES): CN1C(=O)c2c(nc(C(F)(F)F)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: LHOSZRWWPIJINL-OLZOCXBDSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.38, ALogP 3.13, HBA 5, HBD 0, PSA 53.73, QED 0.79
Compound (SMILES): CN1C(=O)c2c(nc(CC3CCCCC3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: PVDZNAVTENBGLF-UXHICEINSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.56, ALogP 4.24, HBA 5, HBD 0, PSA 53.73, QED 0.75
Compound (SMILES): Cc1c(C)c(O)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c(C)c1O
InChIKey: QBZKMUITKDUXRQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for its ability to inhibit specific binding of [3H]U-46619 to Thromboxane A2/ Prostaglandin H2 receptor in guinea pig platelet membrane
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.45, ALogP 5.33, HBA 3, HBD 3, PSA 77.76, QED 0.43
Compound (SMILES): Cc1c(C)c(C=O)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O
InChIKey: ONLZZJQCIFFEMP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for its ability to inhibit specific binding of [3H]U-46619 to Thromboxane A2/ Prostaglandin H2 receptor in guinea pig platelet membrane
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 386.46, ALogP 5.44, HBA 3, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3C[C@@H]21
InChIKey: GPEVLKQUROXSNS-FUHWJXTLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to displace [3H]- SCH 23390 against Dopamine receptor D1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 299.8, ALogP 3.59, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCOCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1
InChIKey: XSWQGNVIQFFQTL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 424.57, ALogP 4.8, HBA 4, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CCOc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1
InChIKey: WSZZMYWPGOWOFN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 410.54, ALogP 4.66, HBA 4, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): CNc1ccc(-n2c(C(=O)OC)c(-c3cc(OC)c(OC)c(OC)c3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: AREIFZORRGASMW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.57, ALogP 4.53, HBA 10, HBD 1, PSA 106.48, QED 0.31
Compound (SMILES): C1=C(c2nc3ccccc3[nH]2)CCN(Cc2ccccc2)C1
InChIKey: WWKHLSANYDLDKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.38, ALogP 3.85, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@H]1Cc2ccccc2[C@H]1O)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ncccc1OCSc1ccccc1
InChIKey: GJSANJJMWLLWMW-UOEWDOBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 661.86, ALogP 5.05, HBA 8, HBD 5, PSA 141.01, QED 0.12
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@H]1Cc2ccccc2[C@H]1O)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCSc1ccccc1
InChIKey: GYJIHJBYVXNZFN-FGHDNXNUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 449.78 nM (pChEMBL 6.349999904632568)
Descriptors: MW 660.88, ALogP 5.65, HBA 7, HBD 5, PSA 128.12, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2ccccc2OCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN2CC3CCCCC3C[C@H]2C(=O)NC(C)(C)C)NC1=O
InChIKey: GRKWALBGUZROQR-JNDHMAHKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 676.9, ALogP 4.49, HBA 7, HBD 4, PSA 129.23, QED 0.37
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccc(F)cc2)=C(C)C1=O
InChIKey: INRLQZNQJRLWLG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for its ability to inhibit specific binding of [3H]U-46619 to Thromboxane A2/ Prostaglandin H2 receptor in guinea pig platelet membrane
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.44, ALogP 4.75, HBA 3, HBD 1, PSA 71.44, QED 0.53
Compound (SMILES): COc1ccc(N2CCCNCC2)cn1
InChIKey: SYCMNXTXRHUPAZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 207.28, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.78
Compound (SMILES): CCSc1ccc(N2CCCNCC2)cn1
InChIKey: GOLBTOIFBMVFTQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 237.37, ALogP 1.99, HBA 4, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): CC12CCC3C(C(=O)C=C4CCCCC43CO)C1CCC2=O
InChIKey: NCWRHWYERRAYID-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CC12CCC3C(C(=O)C=C4CCCCC43CO)C1CCC2O
InChIKey: VCNZMBLUQMGTAY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): CN1C(=O)c2[nH]c(CC3CCCCC3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: ZOPIGCPZQTUMFC-OLZOCXBDSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 327.43, ALogP 2.72, HBA 4, HBD 1, PSA 64.59, QED 0.91
Compound (SMILES): CC12CCC3C(CC=C4CCCCC43CO)C1CCC2O
InChIKey: NGYZCWFJXYBEIT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 290.45, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(c2C1)N(C=O)CC3
InChIKey: XTSIAWSUYQFEKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 300.45, ALogP 3.18, HBA 2, HBD 0, PSA 23.55, QED 0.75