lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccccc1
InChIKey: AGAQXKAFDAOXKW-FSYRHIKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 0.0397 nM (pChEMBL 10.399999618530273)
Descriptors: MW 622.73, ALogP 2.22, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(=O)O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
InChIKey: VMGFMOIZZDBILY-DMBLRCPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-type opioid receptor in guinea pig ileum assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 0.467 nM (pChEMBL 9.329999923706055)
Descriptors: MW 651.76, ALogP 3.58, HBA 6, HBD 6, PSA 177.85, QED 0.13
Compound (SMILES): C=C(C(=O)O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccco1
InChIKey: QBPGLGPDPFXICV-YQOCYVMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu-type opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 0.533 nM (pChEMBL 9.270000457763672)
Descriptors: MW 641.73, ALogP 3.17, HBA 7, HBD 6, PSA 190.99, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccccc1
InChIKey: WPSMFHOVBQABMZ-RJILNQQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-type opioid receptor in guinea pig ileum assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 0.539 nM (pChEMBL 9.270000457763672)
Descriptors: MW 650.78, ALogP 2.84, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccco1
InChIKey: RIAOSVMITNWHAH-HFASDWQVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-type opioid receptor in guinea pig ileum assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 0.834 nM (pChEMBL 9.079999923706055)
Descriptors: MW 640.74, ALogP 2.43, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccccc1
InChIKey: WPSMFHOVBQABMZ-VWKWMHJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-type opioid receptor in guinea pig ileum assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 0.226 nM (pChEMBL 9.649999618530273)
Descriptors: MW 650.78, ALogP 2.84, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): COc1c(O)ccc2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCC4
InChIKey: HYIGJQLIWSXNQW-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The affinity of compounds to D1 and D2 dopamine receptors were determined by competition binding assays. Membrane homogenates of HEK293T cells were stably transfected with D1, or D2 receptors. Duplicated tubes were incubated at 30° C. for 50 mins (for D1, and D2) with increasing concentrations of respective compound and with [3H]SCH23390 (for D1 dopamine receptors), or [3H]Spiperone (for dopamine D2 receptor) in a final volume of 200 μL binding buffer containing 50 mM Tris, 4 mM MgCl2, pH 7.4. Nonspecific binding was determined by parallel incubations with either 10 μM SCH23390 for D1, or Spiperone for D2 receptors respectively. The reaction was started by addition of membranes (15 ng/tube) and stopped by rapid filtration through Whatman GF/B glassfiber filter and subsequently washed with cold buffer (50 mM Tris, 5 mM EDTA, pH 7.4) using a Brandel 24-well cell harvester. Scintillation cocktail was added and the radioactivity was determined in a MicroBeta liquid scintillation counter.
Measurement: Ki = 146.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 323.39, ALogP 2.99, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21
InChIKey: BMCZTYDZHNTKPR-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor after 1 hr
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: KDFKJOFJHSVROC-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]SCH23390 from human FLAG-tagged dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@@H](COP(O)(O)=S)OC
InChIKey: JYAROLONGLXUOT-QFIPXVFZSA-N
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 454.65, ALogP 6.51, HBA 4, HBD 2, PSA 68.15, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=S)OC
InChIKey: JYAROLONGLXUOT-JOCHJYFZSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 454.65, ALogP 6.51, HBA 4, HBD 2, PSA 68.15, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCOC(COC)COP([O-])(O)=S.[Na+]
InChIKey: QZHWXBYUIWJGDD-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 426.6, ALogP 5.73, HBA 4, HBD 2, PSA 68.15, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCCCOC(COC)COP([O-])(O)=S.[Na+]
InChIKey: JZDLPGVYJPWQNT-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 440.63, ALogP 6.12, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC(COC)COP([O-])(O)=S.[Na+]
InChIKey: KTWPYUZVWBPKHU-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 468.64, ALogP 6.03, HBA 5, HBD 2, PSA 85.22, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(COP(O)(O)=S)OC
InChIKey: JYAROLONGLXUOT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 454.65, ALogP 6.51, HBA 4, HBD 2, PSA 68.15, QED 0.14
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccco1
InChIKey: RIAOSVMITNWHAH-XDERILFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-type opioid receptor in guinea pig ileum assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 0.167 nM (pChEMBL 9.779999732971191)
Descriptors: MW 640.74, ALogP 2.43, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): Clc1cc(Cl)cc(N2CCNCC2)c1
InChIKey: LISGMSBYRAXPJH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from recombinant muscarinic M1 receptor (unknown origin) expressed in CHOK1 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 231.13, ALogP 2.4, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): Cc1cc(N2CCNCC2)c2ccccc2n1
InChIKey: XYBLCORUTWKJOI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 adrenoceptor expressed in insect Sf9 cells by surface plasmon resonance analysis
Measurement: Kd = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 227.31, ALogP 1.95, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): Cc1nc(N2CCNCC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: SVALUENWPLKUMZ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Cell-Based Assay: PheG Assay: Two ß-glucuronidase activity assays were employed to examine the potency of inhibitors both in vitro and in cell-based studies. An absorbance assay based on the conversion of p-nitrophenyl glucuronide (PNPG) to p-nitrophenol (PNP) (Szasz (1967) Clin Chem 13:752-759), which absorbs at 410 nm, was employed as the primary in vitro assay. A secondary assay involving the conversion of phenolphthalein glucuronide (PheG) to phenolphthalein (Phe), which absorbs at 540 nm, was also employed. Id. Both assays were validated in vitro and in living cells, and the wavelengths monitored did not overlap with absorbance characteristics of putative inhibitors.
Measurement: EC50 = 99.9 nM (pChEMBL 7)
Descriptors: MW 302.45, ALogP 2.53, HBA 5, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): CCCCCCOS(N)(=O)=O
InChIKey: BJLJBRCPDABXCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 181.26, ALogP 0.79, HBA 3, HBD 1, PSA 69.39, QED 0.62
Compound (SMILES): CCCC(CCC)COS(N)(=O)=O
InChIKey: FPKSHVRFEGQGCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 209.31, ALogP 1.42, HBA 3, HBD 1, PSA 69.39, QED 0.69
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(-c2ccncc2)c1
InChIKey: KEPLBUUTAQCZOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H30N mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 12.98 nM (pChEMBL 7.889999866485596)
Descriptors: MW 373.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.94, QED 0.68
Compound (SMILES): Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1
InChIKey: PKQIZTGHFBCYEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 367.35, ALogP 2.45, HBA 5, HBD 1, PSA 85.94, QED 0.51
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)cc(F)c1F
InChIKey: MYYBXTFMTDFNCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 229.15, ALogP 0.89, HBA 2, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): NNc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F
InChIKey: LXAQZCRVFSTIKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 259.18, ALogP 0.18, HBA 4, HBD 3, PSA 98.21, QED 0.31
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F
InChIKey: DKTDBVHOWVECPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd <= 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 305.27, ALogP 0.97, HBA 4, HBD 2, PSA 80.39, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F
InChIKey: WZGGLNWNBUCLIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.27, ALogP -0.34, HBA 5, HBD 2, PSA 114.53, QED 0.58
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F
InChIKey: LKPIFWBRFVJTMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 303.3, ALogP 2.39, HBA 3, HBD 1, PSA 60.16, QED 0.53
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2c(cnn2C)S(=O)(=O)N3C)cc1
InChIKey: ASUBFYXRDNJNOB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 3.46, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2c(cnn2CC)S(=O)(=O)N3C)cc1
InChIKey: LWMFYSSKMYKGNI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin) using [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 3.94, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CN1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIKey: AVFJKWOKOZKXRX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 4.14, HBA 5, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2[nH]ncc2S(=O)(=O)N3C)cc1
InChIKey: ISXAVIPPPMJTPN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.78
Compound (SMILES): CCOC(=O)c1cc(O)ccc1O
InChIKey: GCUPAENRSCPHBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CC(C)OC(=O)c1cc(O)ccc1O
InChIKey: XYULNQQEVCBODY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): COC(=O)c1c(O)cccc1O
InChIKey: WCQZCKUNZVMBDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CCOC(=O)c1c(O)cccc1O
InChIKey: MIGILBRMELSWJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): CC(C)OC(=O)c1c(O)cccc1O
InChIKey: NIXLFEHLTDVVCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CC(C)OC(=O)c1ccc(O)c(O)c1
InChIKey: LGFUKKJQWVKLJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): CC(C)OC(=O)c1cc(O)cc(O)c1
InChIKey: SSHGYOXHBWVIPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CCCCn1c(-c2ccc(F)cc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: ILWOIMOKLTUADE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) transfected in CHO cells using [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 369.4, ALogP 2.59, HBA 6, HBD 1, PSA 77.09, QED 0.6
Compound (SMILES): CCCCn1c(-c2cc(-c3cccc4[nH]ncc34)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: XZIADLYCTOCKRV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) transfected in CHO cells using [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 467.53, ALogP 3.99, HBA 7, HBD 2, PSA 105.77, QED 0.4
Compound (SMILES): CCCCn1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: KCEWOOVCWCPFCY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) transfected in CHO cells using [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 351.41, ALogP 2.45, HBA 6, HBD 1, PSA 77.09, QED 0.61
Compound (SMILES): Oc1ccc(N2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)CC2)cc1
InChIKey: HBGSAORKQHKGPY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human D4 dopamine receptor after 120 mins by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 368.87, ALogP 3.55, HBA 5, HBD 1, PSA 44.53, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccnc2Sc2ccccc2C(C)(C)C)cc1
InChIKey: VZYJPMFMCIMJOD-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.54, ALogP 6.48, HBA 3, HBD 2, PSA 54.02, QED 0.53
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: AHFLGPTXSIRAQK-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Inhibition of human P2Y6 receptor
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 445.44, ALogP 6.71, HBA 4, HBD 2, PSA 72.48, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: CBLLHAMJWDFKBI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.55, ALogP 7.11, HBA 3, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: PRPFBJLQOIBXJQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.53, ALogP 6.94, HBA 3, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: WUEURVOTFFPCAZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.41, ALogP 6.54, HBA 4, HBD 2, PSA 72.48, QED 0.46
Compound (SMILES): CN1CCC2(C1)C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1F)c1ccccc12
InChIKey: XXFHPJXXAUJLMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 390.46, ALogP 3.35, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CN(C)c1nc([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: QQWMBNHFQAYFPP-VQTJNVASSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 384.49, ALogP 3.56, HBA 5, HBD 2, PSA 69.73, QED 0.56
Compound (SMILES): CN(C)CC(=O)NC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: FZNNDHNMIKEKCK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 436.9, ALogP 2.73, HBA 5, HBD 3, PSA 106.77, QED 0.43
Compound (SMILES): NCc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: WZZSMRPQWMDPQL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 484.95, ALogP 3.94, HBA 5, HBD 4, PSA 129.55, QED 0.29
Compound (SMILES): COc1ccc([C@@H]2CN(C)C[C@H]2c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: RINUIXSHMABIND-VQTJNVASSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 401.47, ALogP 3.13, HBA 5, HBD 2, PSA 86.9, QED 0.55
Compound (SMILES): NC(c1cccc(Cl)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: NMVQKQZIFRBWNR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.8, ALogP 3.01, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c(C(N)c3cccc(Cl)c3)nc12
InChIKey: GVOJSDSHNFLVIW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.82, ALogP 3.02, HBA 5, HBD 3, PSA 109.68, QED 0.5
Compound (SMILES): O=c1[nH]c([C@@H]2CNC[C@H]2c2ccc(Cl)cc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: ZJEWXEAMZOTZGE-ZWKOTPCHSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 391.86, ALogP 3.44, HBA 4, HBD 3, PSA 86.46, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccc(F)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: BSULSXCQOXQGND-INIZCTEOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 349.37, ALogP 2.69, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: BSULSXCQOXQGND-MRXNPFEDSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.37, ALogP 2.69, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@H](N)Cc3cccc(F)c3)nc12
InChIKey: RVYJKUWZLONOCK-MRXNPFEDSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 379.39, ALogP 2.7, HBA 5, HBD 3, PSA 109.68, QED 0.49
Compound (SMILES): COc1ccc(C[C@H](N)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: IFSJHRROANUFFS-KRWDZBQOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 361.4, ALogP 2.56, HBA 5, HBD 3, PSA 109.68, QED 0.51
Compound (SMILES): C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1
InChIKey: MJQMRGWYPNIERM-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE 1 (unknown origin) using 250 nM of Rh-EVNLDAEFK-Quencher as substrate after 1 hr by FRET assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 320.37, ALogP 3.09, HBA 5, HBD 1, PSA 64.16, QED 0.92
Compound (SMILES): O=C(O)c1cc2cc(Br)ccc2oc1=O
InChIKey: XFQHPAXNKDYMOX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of GluN2A receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 269.05, ALogP 2.25, HBA 3, HBD 1, PSA 67.51, QED 0.81
Compound (SMILES): O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1
InChIKey: FYIBXBFDXNPBSF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O15399
Assay: Negative allosteric modulation of human GluN2D receptor expressed in xenopus laevis oocytes assessed as reduction in 3 uM glycine-induced channel current at -40 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.9, ALogP 3.03, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): O=C(O)c1cc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)ccc1NC(=S)NCCc1ccc(O)c(O)c1
InChIKey: CLIRKOSWLQJQNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 542.57, ALogP 4.91, HBA 7, HBD 6, PSA 152.26, QED 0.1
Compound (SMILES): Cc1cc(C)[n+](CCc2ccccc2C)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NTIIQUNUOPKFJD-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 240.37, ALogP 3.45, HBA 0, HBD 0, PSA 3.88, QED 0.72
Compound (SMILES): Cc1cc(C)[n+](CCc2ccccc2-c2ccccc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ATOCPIDNIWTAKJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 302.44, ALogP 4.81, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): Nc1cc(O)ccc1Cl
InChIKey: FWUALUHYKLDYAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 143.57, ALogP 1.63, HBA 2, HBD 2, PSA 46.25, QED 0.54
Compound (SMILES): Cc1cc(C)[n+](-c2cccc(O)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XGOGSWTWVBKINQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 214.29, ALogP 2.59, HBA 1, HBD 1, PSA 24.11, QED 0.72
Compound (SMILES): Cc1cc(C)[n+](-c2cc(O)ccc2Cl)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QPIMFNHLQIFNER-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 248.73, ALogP 3.25, HBA 1, HBD 1, PSA 24.11, QED 0.77
Compound (SMILES): CC(C)OC(=O)c1ccc(O)cc1
InChIKey: CMHMMKSPYOOVGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 180.2, ALogP 1.96, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): CC(C)OC(=O)c1ccc(O)cc1O
InChIKey: JFAZRGWWAAXQIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): C=C(C)/C=C/c1c(OC)c2c(c3ccc(=O)oc13)OC(C)(C)C=C2
InChIKey: AKGXRWOSGJLLNQ-VOTSOKGWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 324.38, ALogP 4.58, HBA 4, HBD 0, PSA 48.67, QED 0.61
Compound (SMILES): COc1ccc(C(N)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: XEXJRQIFMJLDKP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 347.38, ALogP 2.37, HBA 5, HBD 3, PSA 109.68, QED 0.52
Compound (SMILES): O=c1[nH]c([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: CJDWZZDGEKRVQD-ZWKOTPCHSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 357.42, ALogP 2.78, HBA 4, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): N[C@@H](Cc1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: XOXMVRWFWDMQLD-INIZCTEOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 365.82, ALogP 3.21, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): COc1c2c(c(OC)c3oc(=O)ccc13)OC(C)(C)C=C2
InChIKey: QZUNAFWZEXJWGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 288.3, ALogP 2.99, HBA 5, HBD 0, PSA 57.9, QED 0.8
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1OC
InChIKey: QNFBKOHHLAWWTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 222.2, ALogP 1.52, HBA 5, HBD 1, PSA 68.9, QED 0.78
Compound (SMILES): COc1c(O)ccc2ccc(=O)oc12
InChIKey: HAQWEMHXSIRYBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C=C(C)C(COC(=O)c1cccnc1)c1c(OC)ccc2ccc(=O)oc12
InChIKey: FACFRLQKTLEDNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 365.39, ALogP 3.71, HBA 6, HBD 0, PSA 78.63, QED 0.38
Compound (SMILES): C/C(=C\Cc1cc2ccc(=O)oc2cc1O)CO
InChIKey: JUOLTTLEQHQQED-XNWCZRBMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 246.26, ALogP 1.98, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): COc1cc2c(=O)oc3c(OC)c(OC)cc4c(=O)oc(c1O)c2c34
InChIKey: NDXSDWFOYZXARW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.28, ALogP 2.22, HBA 8, HBD 1, PSA 108.34, QED 0.45
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(O)c(OC)cc5c24)CCc2c-3cc(OC)c(OC)c2O)cc1O
InChIKey: JAYUXAMNSNMXCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 531.52, ALogP 4.79, HBA 10, HBD 3, PSA 132.75, QED 0.27
Compound (SMILES): COc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(OC)c(OC)c(OC)cc4c23)ccc1O
InChIKey: PWRVNSDJDNLXEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 543.53, ALogP 5.47, HBA 10, HBD 2, PSA 121.23, QED 0.26
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(OC)c(O)cc5c24)CCc2cc(OS(=O)(=O)[O-])c(OC)cc2-3)cc1O.[Na+]
InChIKey: ZSHZPAYBGJKZAQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 581.56, ALogP 4.26, HBA 11, HBD 3, PSA 166.89, QED 0.19
Compound (SMILES): CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DGLFSNZWRYADFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQU5
Assay: Inhibition of human wild type partial length PAK6 (N298 to C681 residues) expressed in bacterial expression system by Kinomescan assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 332.41, ALogP 2.82, HBA 4, HBD 3, PSA 87.82, QED 0.55
Compound (SMILES): COCCOc1cnc(N)nc1-c1c[nH]c2ccc(C#CC(C)(C)O)cc12
InChIKey: ZZIZLABGKZWVAW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 2.35, HBA 6, HBD 3, PSA 106.28, QED 0.47
Compound (SMILES): O=C(O)c1c(O)cccc1CCc1ccc2ccccc2c1
InChIKey: GGVFBUYNEPBFQT-UHFFFAOYSA-N
Target: Transcription factor SOX-18 (SINGLE PROTEIN), Homo sapiens
UniProt: P35713
Assay: Inhibition of SOX18 in HUVEC assessed as reduction of SOX18-SOX7 interactions incubated for 45 mins by Alpha-screen assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 292.33, ALogP 4.03, HBA 2, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): C=C(C(=O)O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
InChIKey: VMGFMOIZZDBILY-DMBLRCPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.0322 nM (pChEMBL 10.489999771118164)
Descriptors: MW 651.76, ALogP 3.58, HBA 6, HBD 6, PSA 177.85, QED 0.13
Compound (SMILES): C=C(C(=O)O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccco1
InChIKey: QBPGLGPDPFXICV-YQOCYVMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.0405 nM (pChEMBL 10.390000343322754)
Descriptors: MW 641.73, ALogP 3.17, HBA 7, HBD 6, PSA 190.99, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccccc1
InChIKey: WPSMFHOVBQABMZ-RJILNQQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.0137 nM (pChEMBL 10.859999656677246)
Descriptors: MW 650.78, ALogP 2.84, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccco1
InChIKey: RIAOSVMITNWHAH-HFASDWQVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.0128 nM (pChEMBL 10.890000343322754)
Descriptors: MW 640.74, ALogP 2.43, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21
InChIKey: BMCZTYDZHNTKPR-INIZCTEOSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor after 1 hr
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: KDFKJOFJHSVROC-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]SCH23390 from human dopamine D4 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@@H](COP(O)(O)=S)OC
InChIKey: JYAROLONGLXUOT-QFIPXVFZSA-N
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 454.65, ALogP 6.51, HBA 4, HBD 2, PSA 68.15, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=S)OC
InChIKey: JYAROLONGLXUOT-JOCHJYFZSA-N
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 454.65, ALogP 6.51, HBA 4, HBD 2, PSA 68.15, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCOC(COC)COP([O-])(O)=S.[Na+]
InChIKey: QZHWXBYUIWJGDD-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 426.6, ALogP 5.73, HBA 4, HBD 2, PSA 68.15, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCCCOC(COC)COP([O-])(O)=S.[Na+]
InChIKey: JZDLPGVYJPWQNT-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 440.63, ALogP 6.12, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC(COC)COP([O-])(O)=S.[Na+]
InChIKey: KTWPYUZVWBPKHU-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 468.64, ALogP 6.03, HBA 5, HBD 2, PSA 85.22, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(COP(O)(O)=S)OC
InChIKey: JYAROLONGLXUOT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 454.65, ALogP 6.51, HBA 4, HBD 2, PSA 68.15, QED 0.14
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(-c2ccncc2)c1
InChIKey: KEPLBUUTAQCZOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F98Y mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 13.14 nM (pChEMBL 7.880000114440918)
Descriptors: MW 373.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.94, QED 0.68
Compound (SMILES): Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1
InChIKey: PKQIZTGHFBCYEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 367.35, ALogP 2.45, HBA 5, HBD 1, PSA 85.94, QED 0.51
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)cc(F)c1F
InChIKey: MYYBXTFMTDFNCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 229.15, ALogP 0.89, HBA 2, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F
InChIKey: DKTDBVHOWVECPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd <= 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 305.27, ALogP 0.97, HBA 4, HBD 2, PSA 80.39, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F
InChIKey: WZGGLNWNBUCLIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 337.27, ALogP -0.34, HBA 5, HBD 2, PSA 114.53, QED 0.58
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F
InChIKey: LKPIFWBRFVJTMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 303.3, ALogP 2.39, HBA 3, HBD 1, PSA 60.16, QED 0.53
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2c(cnn2C)S(=O)(=O)N3C)cc1
InChIKey: ASUBFYXRDNJNOB-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of Pyk2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 3.46, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2c(cnn2CC)S(=O)(=O)N3C)cc1
InChIKey: LWMFYSSKMYKGNI-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) using [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 3.94, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CN1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIKey: AVFJKWOKOZKXRX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of Pyk2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 4.14, HBA 5, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2[nH]ncc2S(=O)(=O)N3C)cc1
InChIKey: ISXAVIPPPMJTPN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of Pyk2 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.42, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.78
Compound (SMILES): CCCCn1c(-c2ccc(F)cc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: ILWOIMOKLTUADE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human myc-tagged full length EphB4 expressed in MEF cells assessed as inhibition of ephrinB2-Fc-induced autophosphorylation incubated for 90 mins prior to ephrinB2-Fc-induction measured after 2 hrs by sandwich ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 369.4, ALogP 2.59, HBA 6, HBD 1, PSA 77.09, QED 0.6