lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)NC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: KXQSOCFOPCOJGJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 456.55, ALogP 4.66, HBA 3, HBD 3, PSA 90.54, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N)c3ccccc32)cc1
InChIKey: RXXUUOXLWJGPNY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 399.49, ALogP 4.69, HBA 3, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): CCOC(=O)CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: INIACONCMFFDIC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 499.61, ALogP 5.22, HBA 5, HBD 1, PSA 78.95, QED 0.45
Compound (SMILES): Cc1n[nH]c(Nc2ccc(C(F)(F)F)cc2)c1C
InChIKey: HPOJIYZGBCOBTO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.24, ALogP 3.79, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Oc2ncccn2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: JTJRREVVYQLVHA-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 404.21, ALogP 4.53, HBA 5, HBD 2, PSA 101.41, QED 0.65
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(C)s1
InChIKey: UPWOCOQLXHPHGS-YRNVUSSQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake at dopamine transporter in rat striatum
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 303.43, ALogP 3.1, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN(C)CCCCCCN(C)C
InChIKey: TXXWBTOATXBWDR-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 172.32, ALogP 1.67, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: AZGBNHYLPSKOBP-IKPAXAHWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 594.75, ALogP 3.99, HBA 6, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)C1CCCCC1
InChIKey: YSWAFGYIEKRDNC-OXCFDMGDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 586.77, ALogP 3.81, HBA 6, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: SNHDTEKTHWUSBJ-IKPAXAHWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 580.73, ALogP 3.6, HBA 6, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: MZBAYWUYWSFDFV-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 448.22, ALogP 5.04, HBA 6, HBD 2, PSA 131.66, QED 0.4
Compound (SMILES): O=C(O)c1cccc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)c1.[Li+]
InChIKey: MERDCNZIYBAXHF-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 430.24, ALogP 5.31, HBA 3, HBD 3, PSA 103.7, QED 0.51
Compound (SMILES): CC1=C2CCc3cc(OCc4cccc(Cl)c4)ccc3N2CCC1=O
InChIKey: UEQYRWZSGCCNFX-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 353.85, ALogP 4.92, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCC1=C(C)C(=O)CCN12
InChIKey: QIIKIKZTZRTDQO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 243.31, ALogP 2.69, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): c1ccc(CNc2nc(-n3ccnc3)nc3ccccc23)cc1
InChIKey: FNTPEBIGZTYDQK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 301.35, ALogP 3.43, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): Cc1cc2c(cc1Sc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIKey: PMHYUNDXKUCCIA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation of Retinoid X receptor RXR alpha
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 355.5, ALogP 5.59, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CCCc1cc(C2CCC(O)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: OPQJUFLWHVVYLE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 467.56, ALogP 4.81, HBA 6, HBD 2, PSA 94.09, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc2ccccn2)CC1
InChIKey: LLNBNPMOZDFLAZ-ZYADHFCISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 806.04, ALogP 5.57, HBA 10, HBD 5, PSA 187.87, QED 0.11
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCOCC1
InChIKey: SGVVJMWXKIYERU-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 692.88, ALogP 3.91, HBA 9, HBD 4, PSA 158.77, QED 0.16
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: PKLACMNPILZKAG-DNUNIWOASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 697.97, ALogP 4.9, HBA 8, HBD 4, PSA 154.14, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC1CCCCC1)C(O)CCOc1ccccn1
InChIKey: CAVAPHXQEDUAPR-AYFAOMBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 662.83, ALogP 4.25, HBA 8, HBD 5, PSA 167.56, QED 0.15
Compound (SMILES): Cc1n[nH]c(NCc2ccc(C(F)(F)F)cc2)c1C#N
InChIKey: CPGHTVFKWOILQB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.25, ALogP 3.22, HBA 3, HBD 2, PSA 64.5, QED 0.91
Compound (SMILES): Cc1nn(C)c(Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIKey: LMRWXMRKTNYSPA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.25, ALogP 3.36, HBA 4, HBD 1, PSA 53.64, QED 0.92
Compound (SMILES): COc1ccc(C2=CCC[C@@H](CN3CC=C(c4ccccc4)CC3)C2)cc1
InChIKey: JCNGPOQBWNDDLN-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 359.51, ALogP 5.67, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3ncccc3NC(=O)C2)cc1
InChIKey: AVZCLRAKXPWOSU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 368.4, ALogP 3.59, HBA 6, HBD 1, PSA 85.06, QED 0.59
Compound (SMILES): CCCc1cc(-c2ccccc2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: MGGDNQNEQAXVQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O
InChIKey: HPOCGNHBIFZCAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 276.3, ALogP 0.95, HBA 7, HBD 3, PSA 116.51, QED 0.76
Compound (SMILES): CCCCOc1c(CCC)cc(Cc2cnc(N)nc2N)cc1CCC
InChIKey: OXRGQGLRPYROQW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 356.51, ALogP 4.32, HBA 5, HBD 2, PSA 87.05, QED 0.62
Compound (SMILES): Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)c5ccc6ccccc6c5)c4)o3)cc21
InChIKey: CSBKLIKJUMACJV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.56, ALogP 6.53, HBA 6, HBD 2, PSA 95.88, QED 0.27
Compound (SMILES): Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccc(CNC(=O)C(C)(C)C)cc4)o3)cc21
InChIKey: ZDMTZWXBWWRJSB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 427.51, ALogP 5.11, HBA 6, HBD 2, PSA 95.88, QED 0.46
Compound (SMILES): CC(=O)NCc1ccc(-c2cnc(Nc3ccc4c(C#N)cn(C)c4c3)o2)cc1
InChIKey: KCBYXRWAMRQKGI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 385.43, ALogP 4.08, HBA 6, HBD 2, PSA 95.88, QED 0.54
Compound (SMILES): O=C(Nc1ccc(-c2cccc3cccnc23)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: OHPPPRHCTLUFPZ-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 437.28, ALogP 6.16, HBA 3, HBD 2, PSA 79.29, QED 0.4
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)s1
InChIKey: IFGRWMDBOYKXDU-RMKNXTFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 323.85, ALogP 3.44, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(CSCc2ccccc2)c1O
InChIKey: SMPHSAOFBCCNMS-DJKKODMXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 447.51, ALogP 5.04, HBA 7, HBD 3, PSA 110.78, QED 0.19
Compound (SMILES): CCCc1cc(C2CCC(=O)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: HXGDAZUUMWWNJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 465.55, ALogP 5.02, HBA 6, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): Cc1nn(C)c2c1N(C)C(=O)CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2
InChIKey: HVHQFGZBZADIMT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.46, ALogP 3.26, HBA 7, HBD 0, PSA 81.2, QED 0.52
Compound (SMILES): c1ccc2c(c1)CNCCN2
InChIKey: MLXBHOCKBUILHN-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro for inhibition of Phenylethanolamine N-Methyltransferase (PNMT)
Measurement: Ki = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 148.21, ALogP 1.2, HBA 2, HBD 2, PSA 24.06, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: UREVCBHMCDVYLI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479.4, ALogP 3.99, HBA 7, HBD 4, PSA 185.17, QED 0.27
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCc3ccccc3)cc2)c(N)n1
InChIKey: FRAJNIZEYIIIAQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 334.42, ALogP 3.24, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIKey: QTYNBBFOPMKRDO-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 490.35, ALogP 5.05, HBA 6, HBD 3, PSA 156.07, QED 0.31
Compound (SMILES): c1ccc2c(c1)CNCCO2
InChIKey: HDVHFHONOKCUHQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro for inhibition of Phenylethanolamine N-Methyltransferase (PNMT)
Measurement: Ki = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 149.19, ALogP 1.17, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): c1ccc2c(c1)CCCNC2
InChIKey: SIQBPWRTJNBBER-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro for inhibition of Phenylethanolamine N-Methyltransferase (PNMT)
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 147.22, ALogP 1.72, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CCCc1cc(C2CCCCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: MRLDFFLOSKOQSJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 451.56, ALogP 5.84, HBA 5, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): Cc1nn(C)c2c1N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(=O)N2
InChIKey: BNIQTMIZFAHZET-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.43, ALogP 3.23, HBA 7, HBD 1, PSA 89.99, QED 0.57
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nccs1
InChIKey: FPMGNJVZWARWBM-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 691.99, ALogP 4.46, HBA 10, HBD 4, PSA 146.88, QED 0.19
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ncc(CO)n1C
InChIKey: UICFCOFDSWADFQ-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 718.99, ALogP 3.23, HBA 11, HBD 5, PSA 172.04, QED 0.15
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCN(C)c3ccccc32)cc1
InChIKey: BMDKDGWTPVFWDF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 399.49, ALogP 4.73, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc(C)c1N
InChIKey: XZAPCAGZHHGYIE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 243.31, ALogP 1.43, HBA 5, HBD 3, PSA 103.84, QED 0.69
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1OCC
InChIKey: STZJRFWCENXOFU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 332.4, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.76
Compound (SMILES): OCCNCCO
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 105.14, ALogP -1.44, HBA 3, HBD 3, PSA 52.49, QED 0.38
Compound (SMILES): c1ccc(CNc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: NZWWYUMFUATSTK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): c1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: AELMNLIYFALJIR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1ccccc1
InChIKey: YXFJYBXYSAFKHN-KRWDZBQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory activity against FK506 binding protein 12
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.53, ALogP 3.88, HBA 4, HBD 0, PSA 54.45, QED 0.51
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCc1ccccc1
InChIKey: PSKXJOTVPOZHPG-INIZCTEOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory activity against FK506 binding protein 12
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 361.51, ALogP 3.49, HBA 4, HBD 0, PSA 54.45, QED 0.7
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(I)s1
InChIKey: YQMIBUHKEVGVSE-RMKNXTFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake at dopamine transporter in rat striatum
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 415.3, ALogP 3.39, HBA 4, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccc(CNC(=O)c5ccccc5)cc4)o3)cc21
InChIKey: LPCNPQDIYUXSPJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.5, ALogP 5.38, HBA 6, HBD 2, PSA 95.88, QED 0.36
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H](Oc2c(F)c(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CN1
InChIKey: GHFFMACRDHXSJW-MSOLQXFVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 585.56, ALogP 3.31, HBA 10, HBD 4, PSA 169.32, QED 0.16
Compound (SMILES): CCOC(=O)CN1CCC(Oc2c(F)c(Oc3cccc(C4=NCCN4C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CC1
InChIKey: VITCTALXBLQAIZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 624.65, ALogP 4.03, HBA 11, HBD 3, PSA 155.82, QED 0.16
Compound (SMILES): CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(OC3CCN(CC(=O)O)CC3)c2F)c1
InChIKey: ZKPMPXGSEXIYPL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 596.59, ALogP 3.55, HBA 10, HBD 4, PSA 166.82, QED 0.2
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: WUTZEFVLPXWPIQ-GSDHBNRESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 566.7, ALogP 3.04, HBA 6, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): Cc1n[nH]c(Nc2ccc(N)cc2)c1C#N
InChIKey: VLESXSUTZCAGQZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 213.24, ALogP 1.92, HBA 4, HBD 3, PSA 90.52, QED 0.66
Compound (SMILES): CCCc1cc(C2CCCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: IXNIZEHCTFOTJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.54, ALogP 5.45, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(OC(F)(F)F)cc3)cncc2s1
InChIKey: IFXVYTRFRFAZEE-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 368.34, ALogP 4.35, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: MMKMRZFTPGRQEQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 371.46, ALogP 4.47, HBA 3, HBD 3, PSA 78.79, QED 0.31
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)=Cc2cc(Cl)c(Cl)cc2S1(=O)=O
InChIKey: REPJVBPQOCSAEZ-AWEZNQCLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 439.32, ALogP 2.89, HBA 4, HBD 1, PSA 83.55, QED 0.73
Compound (SMILES): Nc1nc(S)c2ncn(C3OC(CO)C(O)C3O)c2n1
InChIKey: OTDJAMXESTUWLO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.31, ALogP -1.69, HBA 10, HBD 5, PSA 139.54, QED 0.33
Compound (SMILES): COc1c(C)ccc2c1-c1cccc3c1[C@@H](C2)N(Cc1ccccc1)CC3
InChIKey: REHZDUZJCOTDRK-JOCHJYFZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23,390 displacement.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.48, ALogP 5.33, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): NC(=O)c1cc2c(Oc3cccc(Br)c3)cncc2s1
InChIKey: BFLOGMOHHSGWRO-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.21, ALogP 3.95, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
InChIKey: MKJIEFSOBYUXJB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.43, ALogP 3.24, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)c1
InChIKey: RWVDNKBAIVNSLQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.43, ALogP 1.56, HBA 7, HBD 2, PSA 111.55, QED 0.58
Compound (SMILES): CCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1Br
InChIKey: GCTZIVJBMHYJOP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.22, ALogP 5.61, HBA 3, HBD 3, PSA 78.79, QED 0.22
Compound (SMILES): O=P(O)(O)CCCNCCCCCCCCCCc1ccccc1
InChIKey: LVLCOLBUGCDLPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 355.46, ALogP 4.51, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(Cl)c(Cl)cc2S1(=O)=O
InChIKey: WGAWTZRUUNHJGZ-MBIQTGHCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 441.34, ALogP 2.47, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(F)ccc2S1(=O)=O
InChIKey: ISFKXYCVWVEOCQ-BHWOMJMDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.44, ALogP 1.3, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): C=Cc1ccc2c(c1OC)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: ZLNGLZZIHYJLNS-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23,390 displacement.
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 291.39, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(COC4CCCCO4)cc3)cncc2s1
InChIKey: KCKRKRQSCSVZSK-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 384.46, ALogP 4.23, HBA 6, HBD 1, PSA 83.67, QED 0.69
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(=O)NCC(O)CO)cc3)cncc2s1
InChIKey: CHMGXWSYAHYYLD-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.42, ALogP 1.27, HBA 7, HBD 4, PSA 134.77, QED 0.48
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(=O)NCCN4CCOCC4)cc3)cncc2s1
InChIKey: DVPVDMKZGKPWDE-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 440.53, ALogP 2.51, HBA 7, HBD 2, PSA 92.79, QED 0.59
Compound (SMILES): O=C(NCCO)c1cc2c(Oc3ccc(Br)cc3)cncc2s1
InChIKey: IZBOFIUTXBWHRE-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 393.26, ALogP 3.57, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): CCOC(=O)CCN(C)CCCOc1ccc(Cc2ccccc2)cc1
InChIKey: ZYJKIIQKAWCKDT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.48, ALogP 3.93, HBA 4, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: GBAYNJCGVHFQTM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.9, ALogP 4.75, HBA 4, HBD 3, PSA 88.02, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: AFPYVDIMHNINIS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 349.5, ALogP 5.24, HBA 2, HBD 3, PSA 69.56, QED 0.23
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(Cl)ccc2S1(=O)=O
InChIKey: ICVMQKWIUIJYIR-BHWOMJMDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.89, ALogP 1.81, HBA 4, HBD 1, PSA 83.55, QED 0.77
Compound (SMILES): CCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: DQXSYKMXKITFAL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.33, ALogP 4.46, HBA 4, HBD 3, PSA 88.02, QED 0.29
Compound (SMILES): C[C@@H](C[C@@H](CO)NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: BLBHPKKKTVUSPA-ZFWWWQNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human Matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 358.39, ALogP 2.1, HBA 5, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): C1CCc2nnnn2CC1
InChIKey: CWRVKFFCRWGWCS-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 138.17, ALogP 0.4, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): C[C@@H](C[C@@H](COC(=O)CCC(=O)O)NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: STDLDNSJNOVMBK-RDJZCZTQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human Matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 458.47, ALogP 2.52, HBA 7, HBD 4, PSA 151.26, QED 0.22
Compound (SMILES): Oc1cccc2c1-c1cccc3c1[C@@H](C2)NCC3
InChIKey: MHKSWTAPYIFAAP-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 237.3, ALogP 2.8, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): COc1cccc2c1-c1cccc3c1[C@@H](C2)NCC3
InChIKey: WJLQHAGLYICAJM-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor D1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 251.33, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(Cc1ccccc1)CC3
InChIKey: JYDCTFIFEUMCFH-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor D1
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 327.43, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): COc1c(C(C)=O)ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: RXDUVKIICDGRRM-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23,390 displacement.
Measurement: Ki = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 307.39, ALogP 3.65, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCCCCCc1ccc(CCCNCCCP(=O)(O)O)cc1
InChIKey: JAMOPMAEOMFXHF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 355.46, ALogP 4.29, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCc1ccc(CCNCCCP(=O)(O)O)cc1
InChIKey: TWNDWWAUVXKNMU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 4.29, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: YHDAWQLKEJHZMN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 363.52, ALogP 5.63, HBA 2, HBD 3, PSA 69.56, QED 0.21
Compound (SMILES): COc1cccc2c1-c1cccc3c1[C@@H](C2)N(C(C)C)CC3
InChIKey: SWVCTRVZUDUHBL-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for dopamine receptor D1 binding measured by competition against [3H]-SCH- 23390 to rat striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Fc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: VBCXFKKLWRPZRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 432.55, ALogP 3.68, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)CCCC3)cc1)C(=O)OC
InChIKey: OWWFIAVRQGBXIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-gamma (PPAR gamma)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 412.48, ALogP 3.53, HBA 6, HBD 0, PSA 71.06, QED 0.36
Compound (SMILES): Oc1ccc(CCNCCCCCc2ccccc2)cc1
InChIKey: GMQWOUOTGDXTNP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 283.41, ALogP 3.94, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: XZWUWZDFEBVUJQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.44, ALogP 4.58, HBA 2, HBD 3, PSA 83.55, QED 0.3
Compound (SMILES): CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1Cl
InChIKey: VEAJEWXYGKUGPH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.32, ALogP 5.39, HBA 3, HBD 3, PSA 78.79, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: XPZPTGRFTGBSAI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 335.47, ALogP 4.97, HBA 2, HBD 3, PSA 83.55, QED 0.27
Compound (SMILES): C=Cc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: YMOFDQWTDIMQMZ-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for dopamine receptor D1 binding measured by competition against [3H]-SCH- 23390 to rat striatal membrane
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 261.37, ALogP 4.08, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(c1cccs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: TZZIVXAWTHQIES-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Compound was evaluated for the inhibition of Prolyl endopeptidase (PEP) from pig kidney using Z-Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 424.57, ALogP 3.94, HBA 4, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): N.O=P(O)(O)C(F)(F)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: UPMAOPDZGSNBFZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Compound was evaluated for inhibitory constant against PTP1B
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.15, ALogP 3.29, HBA 2, HBD 4, PSA 115.06, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: FXQIFPJUNZCNRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 471.61, ALogP 3.5, HBA 6, HBD 2, PSA 82.08, QED 0.39
Compound (SMILES): Oc1ccc(CCOCCCCc2ccccc2)cc1
InChIKey: FCGUGQUECVRUCX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 270.37, ALogP 3.97, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=O
InChIKey: MBVCESWADCIXJN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 226.03, ALogP 1.58, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=O
InChIKey: OEUGDMOJQQLVAZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 273.03, ALogP 1.43, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=C1Nc2ccc(F)cc2C1=O
InChIKey: GKODDAXOSGGARJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 165.12, ALogP 0.96, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1C
InChIKey: YIZUZSSLYPDFOC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.49, ALogP 4.7, HBA 3, HBD 3, PSA 78.79, QED 0.32
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Br
InChIKey: SQBXAXYMXPCNON-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.33, ALogP 4.85, HBA 3, HBD 3, PSA 78.79, QED 0.29
Compound (SMILES): CC(=O)c1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: QAUPWEHLWVIYLG-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23390 displacement.
Measurement: Ki = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 293.37, ALogP 3.35, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CCc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: IUPVUCISWBWELZ-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23390 displacement.
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 279.38, ALogP 3.71, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: CAOOOKGAJKEHGA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.58, ALogP 6.53, HBA 2, HBD 3, PSA 83.55, QED 0.16