lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.c1ccc(N(Cc2ccc3ccccc3c2)C2CNC2)cc1
InChIKey: YYZODXXLBSUZSX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.39, ALogP 3.82, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Cc1ccc(N(Cc2ccc3ccccc3c2)C2CNC2)cc1
InChIKey: OFHFGOZYBFKXKO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 302.42, ALogP 4.13, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Clc1ccc(CN(C2CC2)C2CNC2)cc1Cl
InChIKey: AMGZVHXDDMROJU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 271.19, ALogP 2.93, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): c1ccc(N(Cc2ccc3ccccc3c2)CC2CNC2)cc1
InChIKey: ZIAIFHJOUYILEF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 302.42, ALogP 4.07, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Clc1ccc(CN(CC2CNC2)c2ccccc2)cc1
InChIKey: VDBBSSQCQRSAQG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 286.81, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Clc1ccc(CN(CC2CNC2)C2CCCC2)cc1Cl
InChIKey: FGVKRZJRXXZUHI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 313.27, ALogP 3.96, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Fc1ccc(CN(CC2CNC2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: UIEJRRVRKHMDOB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 270.35, ALogP 3.05, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Cc1cccc(CN(CC2CNC2)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: BSFXNCULKKRGGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 266.39, ALogP 3.22, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl.O=C(O)C(F)(F)F
InChIKey: AXOLLJKPTOLJBQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 321.25, ALogP 4.22, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)N(Cc1ccc(Cl)c(Cl)c1)CC1CNC1.Cl
InChIKey: GOHLFHFVKPDRNY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 287.23, ALogP 3.42, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Clc1ccc(CN(C2CCCCC2)C2CNC2)cc1
InChIKey: HGXZDFUNUJFDRQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 278.83, ALogP 3.45, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): c1ccc(CN(Cc2ccc3ccccc3c2)C2CNC2)cc1
InChIKey: DLJBWQLXARVMNC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 302.42, ALogP 3.81, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): Fc1ccccc1N(Cc1ccc(Cl)cc1)C1CNC1
InChIKey: NSLNAFLIDKTSFM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 290.77, ALogP 3.46, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Clc1cccc(N(Cc2ccc3ccccc3c2)C2CNC2)c1
InChIKey: ZEIUBTWYEVLKJP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 99.9 nM (pChEMBL 7)
Descriptors: MW 322.84, ALogP 4.47, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Clc1ccccc1CN(CC1CNC1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZRNXFPVASWCYKR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 286.81, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC
InChIKey: STBPMVIZSUHXME-NTPKDUSHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at mouse delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 811.93, ALogP 0.11, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BNEJMYFGXBQLFU-CIJOKURBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at mouse delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1027.24
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BNEJMYFGXBQLFU-DGLGNKQCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at mouse delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1027.24
Compound (SMILES): COc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: VDIAEIJDVYOMLE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: In Vitro Assay PDE10A: Rat recombinant PDE10A (rPDE10A2) was expressed in Sf9 cells using a recombinant rPDE10A baculovirus construct. Cells were harvested after 48 h of infection and the rPDE10A protein was purified by metal chelate chromatography on Ni-sepharose 6FF. Tested compounds were dissolved and diluted in 100% DMSO to a concentration 100 fold of the final concentration in the assay. Compound dilutions (0.4 μl) were added in 384 well plates to 20 μl of incubation buffer (50 mM Tris pH 7.8, 8.3 mM MgCl2, 1.7 mM EGTA). 10 μl of rPDE10A enzyme in incubation buffer was added and the reaction was started by addition of 10 μl substrate to a final concentration of 60 nM cAMP and 0.008 μCi 3H-cAMP. The reaction was incubated for 60 minutes at room temperature. After incubation, the reaction was stopped with 20 μl of stop solution consisting of 17.8 mg/ml PDE SPA (scintillation proximity assay) beads. After sedimentation of the beads during 30 minutes the radioactivity was measured in a Perkin Elmer Topcount scintillation counter and results were expressed as cpm. For blanc values the enzyme was omitted from the reaction and replaced by incubation buffer. Control values were obtained by addition of a final concentration of 1% DMSO instead of compound. A best fit curve is fitted by a minimum sum of squares method to the plot of % of control value subtracted with blanc value versus compound concentration and the half maximal inhibitory concentration (IC50) value is derived from this curve.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.9, ALogP 3.75, HBA 7, HBD 0, PSA 64.78, QED 0.5
Compound (SMILES): CCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: PQYOTCFMIISAPG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells incubated for 60 mins using [3H]-cAMP substrate by scintillation counting method
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.93, ALogP 4.14, HBA 7, HBD 0, PSA 64.78, QED 0.47
Compound (SMILES): CCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: AFHVGEIXWXGUNT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells incubated for 60 mins using [3H]-cAMP substrate by scintillation counting method
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 451.96, ALogP 4.53, HBA 7, HBD 0, PSA 64.78, QED 0.43
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3cc(OC(C)C)ccc3Cl)nnc12
InChIKey: JBSVWNORKAJZAE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells incubated for 60 mins using [3H]-cAMP substrate by scintillation counting method
Measurement: IC50 = 1862 nM (pChEMBL 5.730000019073486)
Descriptors: MW 451.96, ALogP 4.53, HBA 7, HBD 0, PSA 64.78, QED 0.44
Compound (SMILES): CCCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: GSHAVWDELPHUJH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at room temperature, transferred to 4% paraformaldehyde (PFA) and gently shaken for 30 min, then washed twice again in PBS. The cardiomyocyte suspension was next transferred to 0.8 cm2 wells, each coated with 8 μg laminin (Invitrogen), and incubated at 37° C. for 2 h. PBS was replaced by 0.1% Triton X100 in PBS, and incubated for 10 min at 37° C. Proximity ligation assay was then performed with the Duolink II proprietary system (Olink Bioscience, Uppsala, Sweden), according to the manufacturer's protocol (Soderberg, O., et al., Direct observation of individual endogenous protein complexes in situ by proximity ligation. Nat Methods, 2006. 3(12): 995-1000).Cardiomyocytes were scanned on a Zeiss LSM 710 confocal microscope (excitation 543 nm HeNe laser, through a MBS 488/543 dichroic mirror, emission collected at 565-589 nm). ImageJ 1.44p software (http://imagej.nih.gov/ij) was used for analysis of single-cell intracellular fluorescence intensity by measuring whole cell mean gray value. Results were corrected for background fluorescence signal.
Measurement: IC50 = 1622 nM (pChEMBL 5.789999961853027)
Descriptors: MW 465.99, ALogP 4.92, HBA 7, HBD 0, PSA 64.78, QED 0.36
Compound (SMILES): COc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: MUTVZBOSDNBOEV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells incubated for 60 mins using [3H]-cAMP substrate by scintillation counting method
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 390.45, ALogP 2.49, HBA 8, HBD 0, PSA 77.67, QED 0.53
Compound (SMILES): CCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: RXQBGBZOHKWYBQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells incubated for 60 mins using [3H]-cAMP substrate by scintillation counting method
Measurement: IC50 = 6131 nM (pChEMBL 5.210000038146973)
Descriptors: MW 418.5, ALogP 3.27, HBA 8, HBD 0, PSA 77.67, QED 0.48
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3cncc(OC(C)C)c3)nnc12
InChIKey: VNVWBYASPCIDHG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells incubated for 60 mins using [3H]-cAMP substrate by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 3.27, HBA 8, HBD 0, PSA 77.67, QED 0.49
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: JJQZDOKXARNTKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.66, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): COCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: RBCNIKAFOHITAE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells incubated for 60 mins using [3H]-cAMP substrate by scintillation counting method
Measurement: IC50 = 7762 nM (pChEMBL 5.110000133514404)
Descriptors: MW 434.5, ALogP 2.51, HBA 9, HBD 0, PSA 86.9, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](CC3=CC(=O)C=CC3=O)C[C@]21C
InChIKey: BGFZJVOSAUXBPR-KQDZFTLOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed CHO cells co-expressing Galphaq16 assessed as calcium mobilization by fluorescence assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.52, ALogP 2.06, HBA 9, HBD 0, PSA 130.11, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](CC3=CC(=O)C(OC)=C(OC)C3=O)C[C@]21C
InChIKey: HKRHLHGOHXHGEW-DLNOXYHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed CHO cells co-expressing Galphaq16 assessed as calcium mobilization by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.57, ALogP 2.01, HBA 11, HBD 0, PSA 148.57, QED 0.27
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](CC3=CC(=O)C(OC)=CC3=O)C[C@]21C
InChIKey: DFNGEQFWYUJCCG-PDAFCQFCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed CHO cells co-expressing Galphaq16 assessed as calcium mobilization by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.54, ALogP 2.03, HBA 10, HBD 0, PSA 139.34, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@@H](CCC(=O)O)COC(C)=O)CC[C@@]24C)C[C@]13CCC(=O)O
InChIKey: OURNHZVRWZBKRE-PRLFLBGXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.67, ALogP 6.09, HBA 4, HBD 2, PSA 100.9, QED 0.28
Compound (SMILES): C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H]5CC[C@H](C(C)(C)O)OC5)CC[C@@]24C)C[C@]13CCC(=O)O
InChIKey: MAITVHFALUQPDB-AYSRVQKSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.71, ALogP 6.61, HBA 3, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@@H](C/C=C/C(C)(C)O)COC(C)=O)CC[C@@]24C)C[C@]13CCC(=O)O
InChIKey: GHEQQGZUVOMYTB-RDMAKACFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.75, ALogP 6.94, HBA 4, HBD 2, PSA 83.83, QED 0.24
Compound (SMILES): C=C(C)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(=C)C)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C
InChIKey: YWWALHXYLWQQBJ-BBDRKRJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.71, ALogP 6.37, HBA 3, HBD 3, PSA 77.76, QED 0.32
Compound (SMILES): CCC(CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(C)=O)OC(C)=O
InChIKey: UDXSBDAXYCWEFW-ZIQALQBSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 552.66, ALogP 4.39, HBA 10, HBD 0, PSA 131.5, QED 0.12
Compound (SMILES): CCC(=O)CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(C)=O
InChIKey: FOGILNKKGAILOG-PHYNBBKZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid scintillation counting
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 508.61, ALogP 4.02, HBA 9, HBD 0, PSA 122.27, QED 0.14
Compound (SMILES): CCC(=O)CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O
InChIKey: RIGNIEQLKLSKOL-RLOFWGIPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid scintillation counting
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 466.57, ALogP 3.45, HBA 8, HBD 1, PSA 116.2, QED 0.18
Compound (SMILES): CCC(=O)CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O
InChIKey: CPIJHEBONZDQHV-YPHBWWPFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid scintillation counting
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 452.54, ALogP 3.36, HBA 7, HBD 2, PSA 127.2, QED 0.23
Compound (SMILES): CCCCC[C@@H](/C=C/[C@@H]1[C@@H](/C=C/CCCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O
InChIKey: YFKVHMFAMUUTDI-GPBHJIBISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid scintillation counting
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 452.59, ALogP 4.27, HBA 7, HBD 1, PSA 99.13, QED 0.18
Compound (SMILES): CCC(CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)C[C@H]1OC(C)=O)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)OC(C)=O
InChIKey: UNIJFIBXKSIONU-HHZULLFJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid scintillation counting
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 900.9, ALogP 8.55, HBA 12, HBD 0, PSA 149.96, QED 0.04
Compound (SMILES): CCC(CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C[C@H]1OC(C)=O)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)OC(C)=O
InChIKey: UNIJFIBXKSIONU-LQTPIHNWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid scintillation counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 900.9, ALogP 8.55, HBA 12, HBD 0, PSA 149.96, QED 0.04
Compound (SMILES): CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1O)OC(C)=O
InChIKey: CCIGRHRMKHXBAQ-QKSJFVLESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid scintillation counting
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 452.59, ALogP 4.27, HBA 7, HBD 1, PSA 99.13, QED 0.18
Compound (SMILES): CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O
InChIKey: QPHCOPYVQIDEHH-KYASNPEHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid scintillation counting
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 452.59, ALogP 4.27, HBA 7, HBD 1, PSA 99.13, QED 0.18
Compound (SMILES): CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(C)=O
InChIKey: DCSOEONNRATWQI-ZBZBGOPWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 494.63, ALogP 4.84, HBA 8, HBD 0, PSA 105.2, QED 0.14
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cc3c(c(N4CCN(C)CC4)c2)OCC3)sc2ccc(Cl)cc12
InChIKey: CSXCGXMJPAIVSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 478.04, ALogP 4.35, HBA 6, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cc1nc(-c2ccc(OCCC(C)C)c([N+](=O)[O-])c2)[se]c1C(=O)O
InChIKey: YQRVXDQWKQGPCV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 397.29
Compound (SMILES): CCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1[N+](=O)[O-]
InChIKey: CIBYBBYYZDUCHK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 355.21
Compound (SMILES): CCCCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1[N+](=O)[O-]
InChIKey: DPSAEASJNGVQMI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 383.26
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c([N+](=O)[O-])c2)[se]c1C(=O)O
InChIKey: SPOQNTDCCPNEKU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 383.26
Compound (SMILES): C=CCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1[N+](=O)[O-]
InChIKey: PXMBBXYVZSQXAV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 367.22
Compound (SMILES): Cc1nc(-c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)[se]c1C(=O)O
InChIKey: GVGNAMKRVXEHKP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 417.28
Compound (SMILES): CCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N
InChIKey: AIVRMJQFXVTQFW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 335.22
Compound (SMILES): CCCCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N
InChIKey: DGRKBLXNRXGAJW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 363.28
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)[se]c1C(=O)O
InChIKey: GDGJMHSGANQKMG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 363.28
Compound (SMILES): Cc1nc(-c2ccc(OCCC(C)C)c(C#N)c2)[se]c1C(=O)O
InChIKey: VGMHPKSVFAHOHY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 377.3
Compound (SMILES): C=CCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N
InChIKey: VJOGHLHRLFZUCO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation by Lineweaver-Burk plot
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 347.23
Compound (SMILES): Cc1nc(-c2ccc(OCc3ccccc3)c(C#N)c2)[se]c1C(=O)O
InChIKey: VWPQHAKPTFXZFI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 397.29
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N
InChIKey: ZQWVVTWWCGFDHO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 321.19
Compound (SMILES): CCCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N
InChIKey: MVFFOLZYSMEQGH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 349.25
Compound (SMILES): Cc1nc(-c2ccc(OC(C)C)c(C#N)c2)[se]c1C(=O)O
InChIKey: ZEOSJTLLZKNHCC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 349.25
Compound (SMILES): Cc1nc(-c2ccc(OCC3CC3)c(C#N)c2)[se]c1C(=O)O
InChIKey: OZQRSDCVZYGMMZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 361.26
Compound (SMILES): CCC(C)Oc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N
InChIKey: IWVQNNCCBJDGDJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 363.28
Compound (SMILES): CCCCCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N
InChIKey: QPHMRBUTYMWJJZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 377.3
Compound (SMILES): C#CCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N
InChIKey: WBCLANNDHXBGSA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 345.22
Compound (SMILES): FC(F)(F)Cn1cc(-c2cnc3nnn(Cc4ccc5nccn5c4)c3n2)cn1
InChIKey: FLAOLXIVHDPGJX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.34, ALogP 2.34, HBA 9, HBD 0, PSA 91.61, QED 0.46
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4cc5[nH]ncc5s4)c3n2)cn1
InChIKey: LHOBRKZKLMMCMG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.37, ALogP 1.61, HBA 9, HBD 1, PSA 102.99, QED 0.54
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccc5nccn5c4)c3n2)cn1
InChIKey: HWQZQGUNPZBXNP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 331.34, ALogP 1.32, HBA 9, HBD 0, PSA 91.61, QED 0.49
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4cn5ccnc5cn4)c3n2)cn1
InChIKey: SPWXUXMJAZNYLY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 332.33, ALogP 0.71, HBA 10, HBD 0, PSA 104.5, QED 0.48
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccc5ncnn5c4)c3n2)cn1
InChIKey: KZNUZLHBMRLQDE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 332.33, ALogP 0.71, HBA 10, HBD 0, PSA 104.5, QED 0.48
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccc5nccn5n4)c3n2)cn1
InChIKey: UCCNXLVEXBEUPI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 332.33, ALogP 0.71, HBA 10, HBD 0, PSA 104.5, QED 0.48
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccn5nccc5c4)c3n2)cn1
InChIKey: ISNHVHLUWBRXFP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 331.34, ALogP 1.32, HBA 9, HBD 0, PSA 91.61, QED 0.49
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccn5nccc5n4)c3n2)cn1
InChIKey: DUWMCMNCALYXGY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 332.33, ALogP 0.71, HBA 10, HBD 0, PSA 104.5, QED 0.48
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccn5ncnc5c4)c3n2)cn1
InChIKey: RCNHHKVOXGROIQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 332.33, ALogP 0.71, HBA 10, HBD 0, PSA 104.5, QED 0.48
Compound (SMILES): OCCn1cc(-c2cnc3nnn(Cc4n[nH]c5ncccc45)c3n2)cn1
InChIKey: CJPJJYCEWORKFB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 362.36, ALogP 0.4, HBA 10, HBD 2, PSA 136.11, QED 0.46
Compound (SMILES): OCCn1cc(-c2cnc3nnn(Cc4ccc5nccn5c4)c3n2)cn1
InChIKey: HNVLBGNNYXOXLM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 361.37, ALogP 0.77, HBA 10, HBD 1, PSA 111.84, QED 0.49
Compound (SMILES): OCCn1cc(-c2cnc3nnn(Cc4ccn5nccc5c4)c3n2)cn1
InChIKey: KJSAUKUYSFCYRX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.37, ALogP 0.77, HBA 10, HBD 1, PSA 111.84, QED 0.49
Compound (SMILES): FC(F)(F)Cn1cc(-c2cnc3nnn(Cc4n[nH]c5ncccc45)c3n2)cn1
InChIKey: SLJLWGBRXYDTGG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 400.33, ALogP 1.97, HBA 9, HBD 1, PSA 115.88, QED 0.49
Compound (SMILES): Cn1cc(-c2cnc3ncn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: IUWFAMFUGQUBJD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 341.38, ALogP 2.82, HBA 7, HBD 0, PSA 74.31, QED 0.5
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3c2)cn1
InChIKey: HEFWRGKMXYQWQP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.38, ALogP 2.82, HBA 7, HBD 0, PSA 74.31, QED 0.5
Compound (SMILES): OCCn1cc(-c2cnc3nnn(Cc4cc5cccnc5[nH]4)c3n2)cn1
InChIKey: ZXAZVWAHKQFAIL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 361.37, ALogP 1, HBA 9, HBD 2, PSA 123.22, QED 0.48
Compound (SMILES): OCCn1cc(-c2cnc3nnn(Cc4c[nH]c5ncccc45)c3n2)cn1
InChIKey: RZHXWRMPIDZVPI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.37, ALogP 1, HBA 9, HBD 2, PSA 123.22, QED 0.48
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4n[nH]c5ncccc45)c3n2)cn1
InChIKey: LLJLMQVEVSKRLS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 332.33, ALogP 0.94, HBA 9, HBD 1, PSA 115.88, QED 0.52
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4csc5ncccc45)c3n2)cn1
InChIKey: QCFPXWYXQFVXLS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 348.4, ALogP 2.28, HBA 9, HBD 0, PSA 87.2, QED 0.5
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4cc5cccnc5s4)c3n2)cn1
InChIKey: HBBALKBTOWSTGZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 348.4, ALogP 2.28, HBA 9, HBD 0, PSA 87.2, QED 0.5
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4cc5cnccc5s4)c3n2)cn1
InChIKey: NUQQUEASPDIYAN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.4, ALogP 2.28, HBA 9, HBD 0, PSA 87.2, QED 0.5
Compound (SMILES): FC(F)(F)Cn1cc(-c2cnc3nnn(Cc4ccn5nccc5c4)c3n2)cn1
InChIKey: ACOZYEDLBCELKS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.34, ALogP 2.34, HBA 9, HBD 0, PSA 91.61, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2cnc3nnn(Cc4n[nH]c5ncccc45)c3n2)cn1
InChIKey: YGJRLRBTLKGBSH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 354.34, ALogP 1.47, HBA 9, HBD 1, PSA 134.74, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2cnc3nnn(Cc4ccc5nccn5c4)c3n2)cn1
InChIKey: HSRDGJFPXDGZFT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 353.35, ALogP 1.85, HBA 9, HBD 0, PSA 110.47, QED 0.49
Compound (SMILES): Fc1ccc(-c2cnc3nnn(Cc4n[nH]c5ncccc45)c3n2)cc1
InChIKey: ARNKXFZQMPFVOP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 346.33, ALogP 2.35, HBA 7, HBD 1, PSA 98.06, QED 0.54
Compound (SMILES): Fc1ccc(-c2cnc3nnn(Cc4ccc5nccn5c4)c3n2)cc1
InChIKey: KSXMRXXLZBWMGB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 345.34, ALogP 2.72, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): c1cn2cc(Cn3nnc4ncc(N5CCOCC5)nc43)ccc2n1
InChIKey: FOAJIFMQJFGRJZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.36, ALogP 0.75, HBA 9, HBD 0, PSA 86.26, QED 0.55
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): C[C@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-LLVKDONJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): C[C@@H](c1ccn2nccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: ACLCUVGFTFQZNS-LBPRGKRZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.4, ALogP 1.33, HBA 10, HBD 1, PSA 111.84, QED 0.49
Compound (SMILES): C[C@H](c1ccn2nccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: ACLCUVGFTFQZNS-GFCCVEGCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.4, ALogP 1.33, HBA 10, HBD 1, PSA 111.84, QED 0.49
Compound (SMILES): CC(C)(C#N)c1ccc(N2C(=O)OCc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1
InChIKey: DPLMXAYKJZOTKO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin)
Measurement: IC50 > 36 nM (pChEMBL 7.443999767303467)
Descriptors: MW 470.53, ALogP 7.04, HBA 5, HBD 0, PSA 79.11, QED 0.28
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(=O)oc3ccccc32)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: PWPMKDORTALZSG-XZWHSSHBSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human CGRP receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 856.62, ALogP 4.14, HBA 10, HBD 4, PSA 179.27, QED 0.15
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc(C)c1O
InChIKey: HTLWMOKBJQKDIJ-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human CGRP receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 633.79, ALogP 3.93, HBA 7, HBD 2, PSA 114.89, QED 0.5
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: VYZBTXNQZFXJHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 357.32, ALogP 2.35, HBA 4, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: STKRPQBTVZSWNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.77, ALogP 2.87, HBA 4, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Br)cc1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: ZFQIMJKKFWQMBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.22, ALogP 2.97, HBA 4, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: RDGSMSLOEKXETJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.31, ALogP 2.49, HBA 4, HBD 3, PSA 95.08, QED 0.65