lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(OCC(O)CN2CCc3ccccc3C2)c1)c1ccnnc1
InChIKey: ZIZBAZJEZAGFJH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 2.53, HBA 6, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): O=c1c(O)cccc2ccc(O)c(O)c12
InChIKey: OLSYHLURTGEIBH-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of Pam3CSK4-induced receptor activation by measuring NO production after 24 hrs
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 204.18, ALogP 1.32, HBA 4, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cccc(Cl)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
InChIKey: PYKOOVIJONGULF-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.96, ALogP 5.53, HBA 7, HBD 1, PSA 91.62, QED 0.34
Compound (SMILES): CC(=O)Nc1cccnc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIKey: RRENIORZXFZDCL-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.46, ALogP 0.95, HBA 6, HBD 3, PSA 103.79, QED 0.61
Compound (SMILES): CC(=O)Oc1cc2c(c(OC(C)=O)c1OC(C)=O)C(=O)C1(OC(C)=O)C=CC2C2C(=O)OC(=O)C21
InChIKey: QVDRSMPYTHOOSB-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of Pam3CSK4-induced receptor activation by measuring NO production after 24 hrs
Measurement: IC50 = 14820 nM (pChEMBL 4.829999923706055)
Descriptors: MW 486.39, ALogP 0.93, HBA 12, HBD 0, PSA 165.64, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIKey: DCYJJIYUWUMPSY-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 433.53, ALogP 0.97, HBA 6, HBD 3, PSA 107.97, QED 0.54
Compound (SMILES): OC(CNc1cc(-c2ccc3ncn(C4CCOCC4)c3c2)ccn1)CN1CCc2ccccc2C1
InChIKey: AQHMNBGTWVHMHJ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 483.62, ALogP 4.28, HBA 7, HBD 2, PSA 75.44, QED 0.41
Compound (SMILES): O=C(COc1ccccc1C1CCCNC1)NCC(O)CN1CCc2ccccc2C1
InChIKey: ZUCLJVYLBIJOHL-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 423.56, ALogP 2.07, HBA 5, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4C4CCC4)c4ncnc(N)c34)cc2s1
InChIKey: DXLPZZZMFCRDMY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 550.65, ALogP 5.04, HBA 10, HBD 2, PSA 133.61, QED 0.31
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(-c3ccccc3F)c(=O)c12
InChIKey: HAUSBEKIYVEYGP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 414.44, ALogP 4.28, HBA 6, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(Cl)c34)n(-c3ccccc3)c(=O)c12
InChIKey: HSOJFTMWENNQOS-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 429.91, ALogP 5.4, HBA 5, HBD 2, PSA 75.6, QED 0.4
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(c4ccccc4)CC3)nc2c1
InChIKey: QIJZATGHACNUOI-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2677 nM (pChEMBL 5.570000171661377)
Descriptors: MW 546.65, ALogP 6.27, HBA 6, HBD 2, PSA 73.39, QED 0.25
Compound (SMILES): C=Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: NMWAOZPEEIODED-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 520.68, ALogP 5.8, HBA 6, HBD 2, PSA 73.39, QED 0.29
Compound (SMILES): CC1(C)C[C@H](Nc2cc(O[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)ncn2)c2ccccc21
InChIKey: BITQWYYWTQUDIV-DACLVMHWSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 448.55, ALogP 2.05, HBA 8, HBD 3, PSA 136.66, QED 0.59
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3[nH]c(-c4cccc5ccccc45)cc23)C[C@@H]1O
InChIKey: KGJZYINQPMTUAT-MDOVXXIYSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 453.52, ALogP 2.55, HBA 7, HBD 4, PSA 143.22, QED 0.35
Compound (SMILES): COc1cc2c(c(OC)c1OC)C(=O)C1(OC)C=CC2C2C(=O)OC(=O)C21
InChIKey: BROAVPPFMVEBMD-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of Pam3CSK4-induced receptor activation by measuring NO production after 24 hrs
Measurement: IC50 = 74580 nM (pChEMBL 4.130000114440918)
Descriptors: MW 374.35, ALogP 1.26, HBA 8, HBD 0, PSA 97.36, QED 0.44
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccc5nc(N)cn5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: WVMQKDOKTBOMEO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 513.57, ALogP 3.97, HBA 10, HBD 2, PSA 134.94, QED 0.36
Compound (SMILES): O=c1[nH]nc([C@]2(Cc3cccc(Nc4cc[nH]n4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)o1
InChIKey: LLROFEFDEFKWQN-CWSKOGRWSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human full-length N-terminal GST-tagged Aurora B/His-tagged INCENP (803 to 916 residues) using kemptide as substrate and [gamma33P]ATP after 45 mins by liquid scintillation counting method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 484.92, ALogP 4.52, HBA 7, HBD 3, PSA 121.72, QED 0.35
Compound (SMILES): OC(COc1cccc(-c2cccnc2)c1)CN1CCc2ccccc2C1
InChIKey: FIEYYUJBSDAZAJ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 3.55, HBA 4, HBD 1, PSA 45.59, QED 0.73
Compound (SMILES): CNC(=O)c1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1
InChIKey: LOVHZXXVPOUGHV-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 416.52, ALogP 3.51, HBA 4, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Nc1cccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5cccc(N)c5)ccc4o3)cc2)c1
InChIKey: YBDJQYZOJVZMGL-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by fluorescence based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 535.61, ALogP 4.26, HBA 8, HBD 4, PSA 170.41, QED 0.22
Compound (SMILES): COc1cc2cccc(O)c(=O)c2c(O)c1O
InChIKey: AVXUFKREYSJNGT-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of Pam3CSK4-induced receptor activation by measuring NO production after 24 hrs
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 234.21, ALogP 1.33, HBA 5, HBD 3, PSA 86.99, QED 0.65
Compound (SMILES): OC(COc1cccc(C2CCCCC2)c1)CN1CCc2ccccc2C1
InChIKey: MHRKVLMXYZWTQD-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 365.52, ALogP 4.53, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): CN1CCC(c2ccccc2OCC(=O)NCC(O)CN2CCc3ccccc3C2)CC1
InChIKey: RYGXXUVATQJVNW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 437.58, ALogP 2.41, HBA 5, HBD 2, PSA 65.04, QED 0.66
Compound (SMILES): CN1CCC(n2cnc3ccc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1
InChIKey: TWULFRLGHKUVOJ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 496.66, ALogP 4.2, HBA 7, HBD 2, PSA 69.45, QED 0.4
Compound (SMILES): OC(COCc1c(Cl)cccc1Cl)CN1CCc2ccccc2C1
InChIKey: UJXVPTCLVUETTQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 366.29, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): Cc1ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1-c1cncnc1
InChIKey: VYVHXEDNZYVVKU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A receptor (unknown origin) expressed in CHO cells assessed as increase in glutamate-induced calcium flux measured at time interval of 5 mins in presence of saturating glycine by calcium dye-based fluorescence assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 420.78, ALogP 3.38, HBA 7, HBD 0, PSA 77.97, QED 0.51
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: MBEYHRHXYBGJAN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 523, ALogP 5.4, HBA 8, HBD 2, PSA 111.85, QED 0.32
Compound (SMILES): Cc1ccccc1-n1c(N)nc2ccc(O)nc21
InChIKey: ZLHVXYZJYQKPNR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 240.27, ALogP 2.02, HBA 5, HBD 2, PSA 76.96, QED 0.68
Compound (SMILES): Oc1ccc2nc(Cl)n(-c3ccccc3)c2n1
InChIKey: WXQBZNIEZFIRGI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 245.67, ALogP 2.78, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3Cl)c2n1
InChIKey: ATLOWEQMUKCOCB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 245.67, ALogP 2.78, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): COc1ccccc1-n1cnc2ccc(O)nc21
InChIKey: IKOBKTUNPXBJDS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 241.25, ALogP 2.13, HBA 5, HBD 1, PSA 60.17, QED 0.75
Compound (SMILES): Cc1cc(F)ccc1-n1cnc2ccc(O)nc21
InChIKey: PLGYSFDJDYWWCG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 243.24, ALogP 2.57, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3C(F)(F)F)c2n1
InChIKey: PQPKVCQQRNTDDR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 279.22, ALogP 3.14, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3F)c2n1
InChIKey: LIVPWVADWFOVCM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 229.21, ALogP 2.27, HBA 4, HBD 1, PSA 50.94, QED 0.7
Compound (SMILES): Oc1ccc2ncn(C3CCC3)c2n1
InChIKey: KOZDIPRKDUDPIV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 189.22, ALogP 1.86, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Cc1ccc(-n2cnc3ccc(O)nc32)c(C)c1
InChIKey: YFQJQSNJABZPRZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Cc1cccc(C)c1-n1cnc2ccc(O)nc21
InChIKey: DBHXWXCCPGHQOG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): CC(C)c1ccccc1-n1cnc2ccc(O)nc21
InChIKey: KSDQMCWSEQIDBX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 253.31, ALogP 3.25, HBA 4, HBD 1, PSA 50.94, QED 0.76
Compound (SMILES): CCc1ccccc1-n1cnc2ccc(O)nc21
InChIKey: JKEUBFOQXICTMC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 239.28, ALogP 2.69, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Cc1cc(Br)ccc1-n1cnc2ccc(O)nc21
InChIKey: BXBKBTAUGGYICH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.15, ALogP 3.2, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1ccccc1C(F)(F)F
InChIKey: RIPVCUJKAWQLPG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 294.24, ALogP 2.73, HBA 5, HBD 2, PSA 76.96, QED 0.72
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1ccccc1C(F)(F)F
InChIKey: ZFKDRCGIYYAZBT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 293.25, ALogP 3.45, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3-c3ccccc3)c2n1
InChIKey: QDNWVSGNDLPMID-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 287.32, ALogP 3.79, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): Oc1ccc2ncn(-c3ccncc3Cl)c2n1
InChIKey: AJUQHXZKWJXMHZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 246.66, ALogP 2.17, HBA 5, HBD 1, PSA 63.83, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccccc1-n1cnc2ccc(O)nc21
InChIKey: OXUQUKORILBKPC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 256.22, ALogP 2.03, HBA 6, HBD 1, PSA 94.08, QED 0.56
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3Br)c2n1
InChIKey: CXEUIIDIUVDLRZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 290.12, ALogP 2.89, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Oc1ccc2ncn(-c3c(Cl)cccc3Cl)c2n1
InChIKey: BQKOBRJJXDLSQX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 280.11, ALogP 3.43, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Cc1cc(Br)c(Cl)cc1-n1cnc2ccc(O)nc21
InChIKey: KSWCVVPMGZVFCM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 338.59, ALogP 3.85, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1-n1cnc2ccc(O)nc21
InChIKey: CKAZDTUUBHSWEM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 259.7, ALogP 3.09, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Oc1ccc2ncn(C3CCCC3)c2n1
InChIKey: HZOHLSBCUNEGSM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 203.25, ALogP 2.25, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): Oc1ccc2ncn(C3CCCCCC3)c2n1
InChIKey: INMVHVYKXDJOQH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 231.3, ALogP 3.03, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): Oc1ccc2ncn(-c3ccc(Cl)cc3Cl)c2n1
InChIKey: YRBLCNNJPLOXCE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 280.11, ALogP 3.43, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Oc1ccc2ncn(-c3cccc(Cl)c3F)c2n1
InChIKey: AXAJWWDMDGUDRX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 263.66, ALogP 2.92, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Oc1ccc2ncn(-c3cccc(C(F)(F)F)c3F)c2n1
InChIKey: NNUCFHYEYLFETQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 297.21, ALogP 3.28, HBA 4, HBD 1, PSA 50.94, QED 0.7
Compound (SMILES): Oc1ccc2ncn(-c3cccc(Cl)c3Cl)c2n1
InChIKey: MRVCEHHSAFJATN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 280.11, ALogP 3.43, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Oc1ccc2ncn(-c3ccc(F)cc3C(F)(F)F)c2n1
InChIKey: RNGXFYAKTDWRQQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 297.21, ALogP 3.28, HBA 4, HBD 1, PSA 50.94, QED 0.7
Compound (SMILES): Oc1ccc2ncn(-c3ccc(Cl)c(Cl)c3Cl)c2n1
InChIKey: NPCZDKMQLDRQAV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 314.56, ALogP 4.09, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): Oc1ccc2ncn(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2n1
InChIKey: ZPMOPIXNTBVBNL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 347.22, ALogP 4.16, HBA 4, HBD 1, PSA 50.94, QED 0.67
Compound (SMILES): Oc1ccc2ncn(-c3ccc(Cl)cc3C(F)(F)F)c2n1
InChIKey: XAWLBGSSJCAGMU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.67, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Oc1ccc2ncn(-c3ccc(Br)cc3C(F)(F)F)c2n1
InChIKey: UVRCZMSFJRSNGG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 358.12, ALogP 3.91, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1ccccc1F
InChIKey: QNQPDSGDVOLQPU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 244.23, ALogP 1.85, HBA 5, HBD 2, PSA 76.96, QED 0.68
Compound (SMILES): Oc1ccc2ncn(-c3cccc(F)c3F)c2n1
InChIKey: AZQBPEYMUISKJZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 247.2, ALogP 2.4, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Cc1c(F)cccc1-n1cnc2ccc(O)nc21
InChIKey: IJYVOSTZNYRPDD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 243.24, ALogP 2.57, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1-n1cnc2ccc(O)nc21
InChIKey: LXQFVECVECWPPX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 259.7, ALogP 3.09, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Oc1ccc2ncn(-c3cccc(F)c3Cl)c2n1
InChIKey: GPHMVRZLCWKJQL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 263.66, ALogP 2.92, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1cccc(F)c1F
InChIKey: IWMQEEIMDDBOPL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 262.22, ALogP 1.99, HBA 5, HBD 2, PSA 76.96, QED 0.7
Compound (SMILES): Cc1c(F)cccc1-n1c(N)nc2ccc(O)nc21
InChIKey: KJJOQJPMYVOVQD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 258.26, ALogP 2.16, HBA 5, HBD 2, PSA 76.96, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1-n1c(N)nc2ccc(O)nc21
InChIKey: PZXSTULCRPCDGO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 274.71, ALogP 2.67, HBA 5, HBD 2, PSA 76.96, QED 0.72
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1cccc(F)c1Cl
InChIKey: HPTVAYUYTIALTF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 278.67, ALogP 2.5, HBA 5, HBD 2, PSA 76.96, QED 0.72
Compound (SMILES): Cc1cccc(-n2c(N)nc3ccc(O)nc32)c1F
InChIKey: IJUKDUHGYMRYNN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 258.26, ALogP 2.16, HBA 5, HBD 2, PSA 76.96, QED 0.7
Compound (SMILES): Oc1ccc2ncn(C3CCOCC3)c2n1
InChIKey: IZKBYAZKMLRLHG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 219.24, ALogP 1.49, HBA 5, HBD 1, PSA 60.17, QED 0.79
Compound (SMILES): Oc1ccc2nc(Cl)n(-c3ccccc3Cl)c2n1
InChIKey: UJCXONWLQKQVPB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 280.11, ALogP 3.43, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): O=C1CCCCCC1n1cnc2ccc(O)nc21
InChIKey: PRZZLVWZGGUDLU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 245.28, ALogP 2.21, HBA 5, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): Oc1ccc2ncn(C3CCCCCC3O)c2n1
InChIKey: KWLVHVJIXGNKQB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 247.3, ALogP 2, HBA 5, HBD 2, PSA 71.17, QED 0.76
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1cc(Cl)c(Cl)cc1Cl
InChIKey: NZLWOGONSZZWKT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 329.57, ALogP 3.67, HBA 5, HBD 2, PSA 76.96, QED 0.67
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1cc(Cl)c(Cl)cc1Cl
InChIKey: VFZGASATCOAZAH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.59, ALogP 4.39, HBA 4, HBD 1, PSA 50.94, QED 0.67
Compound (SMILES): Oc1ccc2ncn(-c3cc(Cl)c(Cl)cc3Cl)c2n1
InChIKey: LJOMNIRLOGTOHZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 314.56, ALogP 4.09, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1ccc(Cl)c2ccccc12
InChIKey: IMKNPTVXZZTESE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 309.76, ALogP 4.24, HBA 4, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): Oc1ccc2ncn(-c3ccc(Cl)c4ccccc34)c2n1
InChIKey: MITUBVWASCOMGZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 295.73, ALogP 3.93, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): Cc1cccc(-n2c(C)nc3ccc(O)nc32)c1C
InChIKey: XXEJBKMXBMRVQY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 253.31, ALogP 3.05, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Cc1cccc(-n2cnc3ccc(O)nc32)c1C
InChIKey: NHBIMMKAZLGPIZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Cc1cccc(-n2c(C)nc3ccc(O)nc32)c1Br
InChIKey: ZQMAPIGEBYNFSK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 318.17, ALogP 3.51, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Cc1cccc(-n2cnc3ccc(O)nc32)c1Br
InChIKey: RNYVTLISKDRBNJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.15, ALogP 3.2, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1cccc2ccccc12
InChIKey: HYICPSRRYNYBKI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 275.31, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1ccc(Cl)c(Cl)c1Cl
InChIKey: DPRDVSHCQIDIEY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.59, ALogP 4.39, HBA 4, HBD 1, PSA 50.94, QED 0.67
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1ccc(Cl)c(Cl)c1Cl
InChIKey: CGXUJWWYPFUIEM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 329.57, ALogP 3.67, HBA 5, HBD 2, PSA 76.96, QED 0.67
Compound (SMILES): Cc1ccc2ccccc2c1-n1cnc2ccc(O)nc21
InChIKey: JHSLJBVETGJDKR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 275.31, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): Oc1ccc2ncn(-c3cccc4ccccc34)c2n1
InChIKey: DCECJUUHAXJTDH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 261.28, ALogP 3.28, HBA 4, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1cccc2ccccc12
InChIKey: NXHDJVNAVKYZRN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 276.3, ALogP 2.86, HBA 5, HBD 2, PSA 76.96, QED 0.56
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1ccc(Cl)c2ccccc12
InChIKey: QUEQYQBYJKNBCJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 310.74, ALogP 3.51, HBA 5, HBD 2, PSA 76.96, QED 0.56
Compound (SMILES): Cc1ccc2ccccc2c1-n1c(N)nc2ccc(O)nc21
InChIKey: GGKGQZABRSPIRD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 290.33, ALogP 3.17, HBA 5, HBD 2, PSA 76.96, QED 0.56
Compound (SMILES): Cc1ccc2ccccc2c1-n1c(C)nc2ccc(O)nc21
InChIKey: OXEUAOIBCXUUND-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 289.34, ALogP 3.9, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): Oc1ccc2ncn(C3CCC(O)CC3)c2n1
InChIKey: RUWVDIPSVMELHW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 233.27, ALogP 1.61, HBA 5, HBD 2, PSA 71.17, QED 0.78
Compound (SMILES): O=C1CCCCC1n1cnc2ccc(O)nc21
InChIKey: HFXTUMMMOYNHID-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 231.25, ALogP 1.82, HBA 5, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): Oc1ccc2ncn(C3CCCCC3)c2n1
InChIKey: WIFYMFVXDSPJBY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 217.27, ALogP 2.64, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Nc1nc2ccc(O)nc2n1C1CCCCCC1
InChIKey: GYUCVRSZLHCHSI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 246.31, ALogP 2.61, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Oc1ccc2ncn(C3CCCCCCC3)c2n1
InChIKey: SUXJQCWMXDZIDO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 245.33, ALogP 3.42, HBA 4, HBD 1, PSA 50.94, QED 0.84
Compound (SMILES): Cc1nc2ccc(O)nc2n1C1CCCCCC1
InChIKey: QFCNCKMXDMWFEZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 245.33, ALogP 3.34, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): Oc1ccc2ncn(C3CCCCC3O)c2n1
InChIKey: OKYPGAMUUVTDGK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 233.27, ALogP 1.61, HBA 5, HBD 2, PSA 71.17, QED 0.78