lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)N2CCCC(c3ccc(Cl)cc3)=N2)cc1
InChIKey: KTEOADIHRLJFPR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.8, ALogP 4.29, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): O=C(c1ccccc1)N1CCCC(c2ccc(Cl)cc2)=N1
InChIKey: KGTJBKFUKPESIM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.77, ALogP 3.98, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCCC(c2ccc(Cl)cc2)=N1
InChIKey: GRJNABPGYLAGPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.22, ALogP 4.63, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CN(C)C)o3)nc(N)c2cc1OC
InChIKey: JKIFRDSLFUNBDL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 498.63, ALogP 3.65, HBA 9, HBD 1, PSA 110.19, QED 0.35
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C(=O)N1
InChIKey: KKSBBZJXYCLTSE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 609.67, ALogP 3.97, HBA 6, HBD 2, PSA 125.28, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: XQPITIPYGHBCQW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 553.65, ALogP 5.17, HBA 7, HBD 0, PSA 71.44, QED 0.32
Compound (SMILES): CN(C)CC1C2CCC(CC2)C1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Selectivity for the Serotonin transporter using [3H]paroxetine binding assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1c(C)c(-n2cccc2)c(C)c(C)c1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: ODRLNFBWPJLHHF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate Reductase of Toxoplasma gondii.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 401.52, ALogP 4.13, HBA 7, HBD 3, PSA 107.67, QED 0.47
Compound (SMILES): COc1cc(-n2cccc2)c(OC)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: MEMOEPDTNVWCFC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate Reductase of Toxoplasma gondii.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 405.46, ALogP 2.92, HBA 9, HBD 3, PSA 126.13, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N2CCCC(c3ccccc3)=N2)cc1
InChIKey: VZENNTIMTHUAKA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 294.35, ALogP 3.34, HBA 3, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCC(c2ccccc2)=N1
InChIKey: KQRKOTJZLVLZJI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.77, ALogP 3.98, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): COc1ccc2c(ccn2Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: BNMADWNUQHXTNU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate Reductase of Toxoplasma gondii.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 334.38, ALogP 2.51, HBA 7, HBD 2, PSA 104.87, QED 0.6
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CCl)o3)nc(N)c2cc1OC
InChIKey: PFKANRGJRNXBLW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 490, ALogP 4.33, HBA 8, HBD 1, PSA 106.95, QED 0.3
Compound (SMILES): C1=C(c2ccoc2)C2CCN1CC2
InChIKey: WCFNSNXDLBZFFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 175.23, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): COc1ccccc1C1(O)CN2CCC1CC2
InChIKey: BDNLTWLFUUNXAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 233.31, ALogP 1.61, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN(C)C)c3)nc(N)c2cc1OC
InChIKey: JSMDVVKGKQQXSH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 508.67, ALogP 4.06, HBA 8, HBD 1, PSA 97.05, QED 0.35
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CN(C)C)cc3)nc(N)c2cc1OC
InChIKey: YOZQWOACJYQHRK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 508.67, ALogP 4.06, HBA 8, HBD 1, PSA 97.05, QED 0.35
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3CCl)nc(N)c2cc1OC
InChIKey: FPMVZQFETOYUKV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 500.04, ALogP 4.74, HBA 7, HBD 1, PSA 93.81, QED 0.28
Compound (SMILES): OC1(c2csc3ccccc23)CN2CCC1CC2
InChIKey: RMBLJEWEJPRIKX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 259.37, ALogP 2.81, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): OC1(c2nc3ccccc3s2)CN2CCC1CC2
InChIKey: MNNMIAWYEPVZPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 260.36, ALogP 2.21, HBA 4, HBD 1, PSA 36.36, QED 0.85
Compound (SMILES): OC1(c2nc3ccccc3o2)CN2CCC1CC2
InChIKey: PHIWWVQJDXZJTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 244.29, ALogP 1.74, HBA 4, HBD 1, PSA 49.5, QED 0.83
Compound (SMILES): OC1(c2cccnc2)CN2CCC1CC2
InChIKey: APILBXBLRXLWNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 204.27, ALogP 0.99, HBA 3, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): OC1(c2ccccn2)CN2CCC1CC2
InChIKey: FHOSTDOWRPDWLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 204.27, ALogP 0.99, HBA 3, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN4CCSC4)c3)nc(N)c2cc1OC
InChIKey: VCMNAOAODHZBHW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 552.75, ALogP 4.5, HBA 9, HBD 1, PSA 97.05, QED 0.31
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(N)cc3)nc21
InChIKey: GKIQGOMXKXQVSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of L100I was determined which is in turn resistant TIBO
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 1, PSA 75.35, QED 0.72
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(O)cc3)nc21
InChIKey: AYCCBDPQSLELEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of L100I was determined which is in turn resistant TIBO
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.39, ALogP 3.6, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): O=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: YPSXMLHFZYLLMR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity was measured against urokinase.
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 446.48, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): C1=C(c2ccc[se]2)C2CCN1CC2
InChIKey: CSFZKHHTENQXJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 238.19
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2)c(OC)c1
InChIKey: WIVAGKMXNMVMFC-PKNBQFBNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)c(C)n2C1CCN(C)CC1
InChIKey: JHXVZNYMJMMPEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from rat striatal membrane D2 receptor
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 336.45, ALogP 5.33, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): C[N+]12CCC(CC1)C(C1Cc3ccccc3O1)C2
InChIKey: NVLQLYXINYEGFX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 244.36, ALogP 2.48, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): C/C(=C\COP(=O)(O)OP(=O)(O)O)CO
InChIKey: MDSIZRKJVDMQOQ-GORDUTHDSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to butyrophilin 3A1 in human Vgamma9/Vdelta2 T-cells assessed as activation of Vgamma9/Vdelta2 T-cells by upregulation of CD69 and CD25 after 18 hrs
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 262.09, ALogP 0.15, HBA 5, HBD 4, PSA 133.52, QED 0.39
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN)c3)nc(N)c2cc1OC
InChIKey: NKJBCMUSAUNZIV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 480.61, ALogP 3.46, HBA 8, HBD 2, PSA 119.83, QED 0.38
Compound (SMILES): CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1
InChIKey: VOFUROIFQGPCGE-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 318.38, ALogP 4.29, HBA 4, HBD 0, PSA 46.34, QED 0.42
Compound (SMILES): C[N+]12CCC(CC1)C(c1cc3ccccc3o1)C2
InChIKey: PLVZRMUCFCYUKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 242.34, ALogP 3.39, HBA 1, HBD 0, PSA 13.14, QED 0.7
Compound (SMILES): C[N+]12C=C(c3cc4ccccc4o3)C(CC1)CC2
InChIKey: BJUQLFXRXSMDCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 240.33, ALogP 3.64, HBA 1, HBD 0, PSA 13.14, QED 0.69
Compound (SMILES): C[N+]12CCC(CC1)C(O)(c1cc3ccccc3o1)C2
InChIKey: IJBJMRWHZVNETN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.34, ALogP 2.49, HBA 2, HBD 1, PSA 33.37, QED 0.8
Compound (SMILES): O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 192.12, ALogP -1.25, HBA 4, HBD 4, PSA 132.13, QED 0.43
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CN4CCSC4)cc3)nc(N)c2cc1OC
InChIKey: YFEUUISKXLCYAK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 552.75, ALogP 4.5, HBA 9, HBD 1, PSA 97.05, QED 0.31
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIKey: DACUJXBUANTBKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.35, ALogP 1, HBA 6, HBD 4, PSA 158.07, QED 0.59
Compound (SMILES): Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1
InChIKey: MLPWLRUWQJVULT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.2, ALogP -0.08, HBA 5, HBD 4, PSA 137.92, QED 0.32
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3CNCCCCCCN)nc(N)c2cc1OC
InChIKey: MGVLNZLBZKMKDD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 579.79, ALogP 4.61, HBA 9, HBD 3, PSA 131.86, QED 0.17
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: ICSUPTZKVJGDQG-XDQVBPFNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Tested for inhibition of Histone deacetylase 6 induced acetylated tubulin in mammalian cells.
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 425.49, ALogP -1.06, HBA 6, HBD 5, PSA 156.94, QED 0.21
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: XMSLNRUNVUAOJS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 157-268
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: PKVBGKUACUZPER-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 265-339
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 255.24, ALogP 0.85, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): COC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: XITXJWXDVLVJHN-QHCPKHFHSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 523.62, ALogP 1.92, HBA 6, HBD 3, PSA 145.89, QED 0.32
Compound (SMILES): Oc1cccc(C(c2ccccc2)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: HZZCYHBEEHSRRI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Tested for electrically induced smooth muscle contractions from mouse vas deferens expressed in delta opioid receptors
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 358.49, ALogP 4.3, HBA 3, HBD 1, PSA 26.71, QED 0.74
Compound (SMILES): O=c1oc2cc(OCc3ccccc3)ccc2c2c1CCCC2
InChIKey: RMBDGDFCQUTEBF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 306.36, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: RKRQAWUHVNRFPB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (tg)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: DWZXGZAHYQTPLP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 23-40
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.26, ALogP 5.49, HBA 6, HBD 2, PSA 97.35, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: YCBRJFDQRREGOZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 0.08-0.24
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 434.84, ALogP 4.84, HBA 7, HBD 2, PSA 106.58, QED 0.42
Compound (SMILES): CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: KVCSJPATKXABRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity was determined against 5-hydroxytryptamine 1D receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 3.67, HBA 4, HBD 1, PSA 46.5, QED 0.85
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: FVLGQHJQXSNNFU-NDEPHWFRSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 541.68, ALogP 3.36, HBA 5, HBD 3, PSA 119.59, QED 0.23
Compound (SMILES): Nc1nc2nn(CCc3cc(Br)c(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: QYNQDOYOHRANSN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 3650-5501
Measurement: Ki = 4481 nM (pChEMBL 5.349999904632568)
Descriptors: MW 582.05, ALogP 4.85, HBA 8, HBD 1, PSA 100.06, QED 0.3
Compound (SMILES): CC(C)(C)n1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: BKGNWAOTMICOMA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 2.13-3.62
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 450.89, ALogP 4.79, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C)(c3ccccc3)CC2)C(=O)N1
InChIKey: HVNJSMJGJDSBBV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against opioid receptor
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 570.64, ALogP 4.26, HBA 6, HBD 2, PSA 100.21, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C(C)(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: KFCJVCKIWKNMNB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 0.63-1.00
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 446.47, ALogP 4.14, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): COc1cccc(/C=C2/C(=O)CC3(c4cccc(O)c4)CCN(C)C2C3)c1
InChIKey: VLVOHDGUYOEEQC-UDWIEESQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 363.46, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: OAFCUWPULJWWTF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 583.64, ALogP 3.49, HBA 6, HBD 3, PSA 134.07, QED 0.31
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: YCUQRVLXIFFFNB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor in isolated prostate tissue of dog
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 583.64, ALogP 3.49, HBA 6, HBD 3, PSA 134.07, QED 0.31
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc4ccccc4c3)C1C2
InChIKey: ONTJNYPJIFDYJB-OEAKJJBVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 383.49, ALogP 4.93, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): O=c1ccc2ccc(OCc3ccccc3)cc2o1
InChIKey: QDLFCBKKECTJSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 3.37, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Cc1ccnc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: IJAUTLCFHWJTKE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity of compound towards Alpha-1A adrenergic receptor using membranes prepared from Rat-1 fibroblasts expressing human Alpha-1A adrenergic receptor
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 267.33, ALogP 2.44, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PAPWWRYYLPOWNO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 575.67, ALogP 3.03, HBA 8, HBD 3, PSA 156.9, QED 0.17
Compound (SMILES): N[C@@H](C(=O)O)[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: ZHXBCPSYEAQEHB-PSASIEDQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.67, ALogP 1.31, HBA 3, HBD 3, PSA 100.62, QED 0.74
Compound (SMILES): CC(C)n1cnc2c(C(=O)N[C@H]3CN4CCC3CC4)cc(Cl)cc21
InChIKey: OGXMGJGFLBSEJW-HNNXBMFYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 346.86, ALogP 3.09, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3n[nH]cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FQZFDCXROFCGHP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 0.08-0.27
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 390.36, ALogP 2.91, HBA 8, HBD 3, PSA 135.26, QED 0.43
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3cccc4ccccc34)cc2c2nc(-c3ccco3)nn12
InChIKey: GQCGUWPDYGWRML-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 34-76
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 548.99, ALogP 6.43, HBA 8, HBD 2, PSA 115.17, QED 0.25
Compound (SMILES): O=C1OCc2ccc(OCc3ccccc3)cc21
InChIKey: HUQHGGFJJGKEJU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 240.26, ALogP 2.94, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): O=C1NC(=O)c2cc(OCc3ccccc3)ccc21
InChIKey: WPHMZNGQBMYTKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 253.26, ALogP 2.15, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4cccc5ccccc45)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: VQYJAIHIXOQQPT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 544.58, ALogP 5.78, HBA 9, HBD 2, PSA 124.4, QED 0.26
Compound (SMILES): CC(C)(C)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: RWMLPEOKXLBPHX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 1061-1245
Measurement: Ki = 1149 nM (pChEMBL 5.940000057220459)
Descriptors: MW 297.32, ALogP 2.07, HBA 8, HBD 1, PSA 100.06, QED 0.58
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: OIVZKXGLPGFSTR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 0.52-0.68
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 450.89, ALogP 4.83, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: NCEQLLNVRRTCKJ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards retinoic acid receptor alpha was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.5, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C)C(=O)NCCO
InChIKey: GATFOXMZJHQECQ-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCC(C)N2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: PFFBXNUVJKJZBG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 597.66, ALogP 3.88, HBA 6, HBD 3, PSA 134.07, QED 0.38
Compound (SMILES): COc1cc(CCC2CNc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: LSTAJDZVPLRJIW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 359.43, ALogP 1.88, HBA 8, HBD 3, PSA 117.54, QED 0.72
Compound (SMILES): Nc1nc2nn(CCc3cccc4ccccc34)cc2c2nc(-c3ccco3)nn12
InChIKey: KVPYVHAQCCBFJP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 3228-3614
Measurement: Ki = 3416 nM (pChEMBL 5.46999979019165)
Descriptors: MW 395.43, ALogP 3.71, HBA 8, HBD 1, PSA 100.06, QED 0.49
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3cc(Br)c(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: WMUVQLDTRXROGS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 65-78
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 735.62, ALogP 7.56, HBA 8, HBD 2, PSA 115.17, QED 0.17
Compound (SMILES): N#Cc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIKey: VXGPTRVARWWDQI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Binding affinity to recombinant MrgX1 (unknown origin) by chromatography-based technique
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 408.55, ALogP 5.37, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIKey: DMMNMIJPRNMLBQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against opioid receptor using [3H]-DAMGO as radioligand.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.6, ALogP 2.5, HBA 7, HBD 3, PSA 137.31, QED 0.33
Compound (SMILES): CC(C)=CCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: PTQDCTWMECJFBE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 4.72-6.23
Measurement: Ki = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 309.33, ALogP 2.28, HBA 8, HBD 1, PSA 100.06, QED 0.58
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)C1C2
InChIKey: WWQRFGGUJLZJAY-YBFXNURJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 367.88, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: SFQLGHQUUPLEHJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 33-48
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.92, ALogP 5.08, HBA 8, HBD 2, PSA 115.17, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZVVJMBSLHODZLV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 45-64
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 460.5, ALogP 4.43, HBA 9, HBD 2, PSA 124.4, QED 0.37
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(I)cc3)C1C2
InChIKey: JVWALUCLXYLHJN-YBFXNURJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.33, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: UJELWGXJMXZTIC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 567.68, ALogP 5.56, HBA 7, HBD 0, PSA 71.44, QED 0.28
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: QMEPUSMYDLGAOV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against isolated human prostate using [3H]- prazosin.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 585.74, ALogP 7.44, HBA 5, HBD 0, PSA 45.14, QED 0.18
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3Cc2cc3ccccc3[nH]2)c2ccc(F)cc2)cc1
InChIKey: POOIGJPESWBTGB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 487.59, ALogP 5.9, HBA 3, HBD 1, PSA 31.5, QED 0.34
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
InChIKey: BHUZLJOUHMBZQY-YXQOSMAKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: Ki = 544.3 nM (pChEMBL 6.260000228881836)
Descriptors: MW 721.88, ALogP 8.62, HBA 9, HBD 4, PSA 143.15, QED 0.03
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-KUAXMQRVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): CC1=C(c2ccc(O)cc2)C2(Cc3ccccc3C2)c2ccc(O)cc21
InChIKey: HXXGIDLDLCJJDB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding affinity foor Rat Estrogen receptor-beta
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 340.42, ALogP 5.08, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2C1CC(CSCCC(N)C(=O)O)C(O)C1O
InChIKey: MZBVTOOFTWJQRK-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition constant was evaluated against PNMT
Measurement: Ki = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 382.45, ALogP -0.77, HBA 10, HBD 5, PSA 173.4, QED 0.38
Compound (SMILES): N#CCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1
InChIKey: FWRQMAVAOSMPTQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 305.34, ALogP 2.83, HBA 6, HBD 0, PSA 76.62, QED 0.7
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1
InChIKey: PGWWSFHSBLBNGD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against opioid receptor
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 550.61, ALogP 3.84, HBA 5, HBD 3, PSA 131.56, QED 0.43
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cn[nH]c3)nc21
InChIKey: RIPOGUPNVLZOCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of K103N was determined which is in turn resistant to pyridinones
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 320.36, ALogP 2.61, HBA 5, HBD 1, PSA 78.01, QED 0.79
Compound (SMILES): CCOc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1
InChIKey: PRDFBSVERLRRMY-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake incubated for 5 mins by scintillation counting
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 452.56, ALogP 4.92, HBA 5, HBD 2, PSA 73.07, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)C1c1ccc(F)c(F)c1
InChIKey: UIJPUNVNCOWEMQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 552.58, ALogP 3.27, HBA 7, HBD 2, PSA 118.01, QED 0.4
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3cn[nH]c3)ccc21
InChIKey: YSHVGBBWHQFDTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of K103N was determined which is in turn resistant to pyridinones
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 332.37, ALogP 2.76, HBA 5, HBD 1, PSA 78.01, QED 0.78
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1
InChIKey: HGFOOLONGOBCMP-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 439.52, ALogP 2.73, HBA 6, HBD 2, PSA 107.89, QED 0.62
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(N)nc3)nc21
InChIKey: JEORFMMREVWKES-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of K103N was determined which is in turn resistant to pyridinones
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 346.39, ALogP 2.87, HBA 6, HBD 1, PSA 88.24, QED 0.77
Compound (SMILES): CN(C)C1C2CCC(CC2O)C1c1ccccc1
InChIKey: WSESHWZVUAAHCK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 245.37, ALogP 2.49, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN(C)C1C2CCC(CC2=O)C1c1ccccc1
InChIKey: ZZMFVOLMDOEQOA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assay
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 243.35, ALogP 2.7, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(=O)OC1CC2CCC1C(N(C)C)C2c1ccccc1
InChIKey: XFWUBTOVNIICAF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 287.4, ALogP 3.06, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: KSPYMJJKQMWWNB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenosine binding to A1 receptor of rat brain homogenates
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 275.31, ALogP 0.29, HBA 6, HBD 2, PSA 98.7, QED 0.84
Compound (SMILES): Nc1nccs1
InChIKey: RAIPHJJURHTUIC-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 100.15, ALogP 0.73, HBA 3, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): C1=C(c2ccccc2)C2(Cc3ccccc3C2)c2ccccc21
InChIKey: JDAYHXPHXPCKKX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding affinity foor Rat Estrogen receptor-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 5.28, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): CN(C)C1C2CCC(CC2OC(=O)c2ccccc2)C1c1ccccc1
InChIKey: RNZUABSIOANGLF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 349.47, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Oc1ccc2c(c1)CC1(C2)C(c2ccccc2)=Cc2ccccc21
InChIKey: SGBUUCIHANKAQI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding affinity foor Rat Estrogen receptor-beta
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 310.4, ALogP 4.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): Oc1cccc(C2=Cc3ccc(O)cc3C23Cc2ccccc2C3)c1
InChIKey: GWRXSPPQGAVBCP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding affinity foor Rat Estrogen receptor-beta
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 326.4, ALogP 4.69, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: PUHRPYOPXGWCTE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 331.42, ALogP 2.37, HBA 6, HBD 1, PSA 75.29, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3[N+](=O)[O-])CC1)C2
InChIKey: MJYITRIIINQALM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 424.5, ALogP 4.27, HBA 6, HBD 0, PSA 81.91, QED 0.49
Compound (SMILES): O=C(c1ccccc1)N1CCCC(c2ccc(Cl)cc2)=N1
InChIKey: KGTJBKFUKPESIM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.77, ALogP 3.98, HBA 2, HBD 0, PSA 32.67, QED 0.83