lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(CC)c2)c(-c2ccccn2)c1
InChIKey: GYZNATQOXOBZSD-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARalpha
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 447.58, ALogP 6.13, HBA 4, HBD 1, PSA 68.65, QED 0.36
Compound (SMILES): CCc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O
InChIKey: JUWZDSPINIDMLW-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARalpha
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 487.52, ALogP 6.58, HBA 4, HBD 1, PSA 68.65, QED 0.33
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5C[C@H]6C(=C(O)[C@]5(O)C4=O)C(=O)c4c(O)cccc4[C@@]6(C)O)CC3)cc21
InChIKey: JHAMQIVMKUUJEW-LCRMFQSCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3'-processing activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 775.79, ALogP 1.37, HBA 14, HBD 7, PSA 233.41, QED 0.17
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5C[C@H]6C(=C(O)[C@]5(O)C4=O)C(=O)c4c(O)cccc4[C@@]6(C)O)C(C)C3)c(F)c21
InChIKey: LMEWEHRJKKRTIA-DRCRQGKNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3'-processing activity
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 807.8, ALogP 1.9, HBA 14, HBD 7, PSA 233.41, QED 0.17
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: PHXVNJIZJDSSBF-FOXVTWHPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3'-processing activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 787.8, ALogP 1.68, HBA 14, HBD 7, PSA 233.41, QED 0.17
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5[C@@H](O)[C@H]6C(=C(O)[C@]5(O)C4=O)C(=O)c4c(O)cccc4[C@@]6(C)O)CC3)cc21
InChIKey: ZVMIWJLWWYJUKH-XJPLQMONSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3'-processing activity
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 791.79, ALogP 0.34, HBA 15, HBD 8, PSA 253.64, QED 0.15
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
InChIKey: KKARDAXEDIBKSP-DWSCTRPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3'-processing activity
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 803.8, ALogP 0.65, HBA 15, HBD 8, PSA 253.64, QED 0.15
Compound (SMILES): COc1c(N2CCN(CNC(=O)C3=C(O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]5C(=C(O)[C@]4(O)C3=O)C(=O)c3c(O)cccc3[C@@]5(C)O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: NZCZGQWRMKLAHD-UNDNFZOWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3'-processing activity
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 847.85, ALogP 1.05, HBA 16, HBD 8, PSA 262.87, QED 0.15
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5C[C@@H]6Cc7c(N(C)C)ccc(O)c7C(=O)C6=C(O)[C@]5(O)C4=O)C(C)C3)c(F)c21
InChIKey: NLLMQJKQOARWEN-AVTIXVTQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3'-processing activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 820.85, ALogP 2.3, HBA 14, HBD 6, PSA 216.42, QED 0.18
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: RDOFKMDVEDQFIJ-WQSAXVMWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1698.96
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=P(O)(O)O
InChIKey: IQFYVLUXQXSJJN-SBSPUUFOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-AMC as substrate measured over 15 mins by fluorescence analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): N#Cc1cccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O
InChIKey: NVXPUOGEGKEBSS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 305.29, ALogP 2.35, HBA 6, HBD 3, PSA 102.22, QED 0.5
Compound (SMILES): Cc1ccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c(O)c1
InChIKey: CGFCJFIIBAQJSX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 294.31, ALogP 2.78, HBA 5, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=c1c(Nc2ccccc2)c(Nc2ccc([N+](=O)[O-])cc2O)c1=O
InChIKey: BGXSRDRXCPKCLB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of human CXCR1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 325.28, ALogP 2.38, HBA 7, HBD 3, PSA 121.57, QED 0.28
Compound (SMILES): O=c1c(Nc2ccccc2)c(Nc2cc(Cl)c([N+](=O)[O-])cc2O)c1=O
InChIKey: LHKCPRHYTIEXOS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 359.73, ALogP 3.04, HBA 7, HBD 3, PSA 121.57, QED 0.28
Compound (SMILES): Cc1ccc(O)c(Nc2c(Nc3ccccc3)c(=O)c2=O)c1
InChIKey: OZWMUKTYXLGPAX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 294.31, ALogP 2.78, HBA 5, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=c1c(Nc2ccccc2)c(Nc2cc(Cl)ccc2O)c1=O
InChIKey: ICRWPPNCIMCOOY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 314.73, ALogP 3.13, HBA 5, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): Cc1cccc(O)c1Nc1c(Nc2ccccc2)c(=O)c1=O
InChIKey: IXQYUPRSESKNCN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 294.31, ALogP 2.78, HBA 5, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=c1c(Nc2ccccc2)c(Nc2c(O)cccc2[N+](=O)[O-])c1=O
InChIKey: DEQVCEOQNMGQBN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 325.28, ALogP 2.38, HBA 7, HBD 3, PSA 121.57, QED 0.28
Compound (SMILES): O=c1c(Nc2ccccc2O)c(Nc2ccccc2Br)c1=O
InChIKey: ZZXNCHAPCVRYFY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 359.18, ALogP 3.24, HBA 5, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): N#Cc1ccc(Nc2c(Nc3ccccc3Br)c(=O)c2=O)c(O)c1
InChIKey: MMLYUYVMWHQPCZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 384.19, ALogP 3.11, HBA 6, HBD 3, PSA 102.22, QED 0.47
Compound (SMILES): O=c1c(Nc2ccc([N+](=O)[O-])cc2O)c(Nc2ccccc2Br)c1=O
InChIKey: DSSDIJIJASNQMM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 404.18, ALogP 3.15, HBA 7, HBD 3, PSA 121.57, QED 0.26
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3C[C@@H]2O)cc1
InChIKey: KCRNOVULDSNKBZ-ZEQRLZLVSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 channel mediated delayed rectifier potassium current by patch-clamp technique
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 466.56, ALogP 3.45, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: ODBRNZZJSYPIDI-VJXVFPJBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 448.38, ALogP -0.2, HBA 11, HBD 8, PSA 201.28, QED 0.25
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3c(cccc3NC(=O)c3cccc(OC)c3)C[C@H]2O)cc1
InChIKey: AGZNYRSCRNIQLM-VWNXMTODSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 channel mediated delayed rectifier potassium current by patch-clamp technique
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 466.56, ALogP 3.45, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccccc2)c1O
InChIKey: JFGPRCHQZYGZRH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 253.26, ALogP 2.91, HBA 3, HBD 3, PSA 85.15, QED 0.72
Compound (SMILES): CCc1ccc(S(=O)(=O)NC2CCc3ccc(NC(=O)c4cccc(OC)c4)cc32)cc1
InChIKey: HPHCVLZTNGZZHO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 channel mediated delayed rectifier potassium current by patch-clamp technique
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.56, ALogP 4.48, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3C[C@@H]2O)cc1
InChIKey: KCRNOVULDSNKBZ-BJKOFHAPSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 channel mediated delayed rectifier potassium current by patch-clamp technique
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.56, ALogP 3.45, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3CC[C@H]2O)cc1
InChIKey: VQONUBDWMCYZGY-JWQCQUIFSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 channel mediated delayed rectifier potassium current by patch-clamp technique
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 480.59, ALogP 3.84, HBA 5, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3CCC[C@H]2O)cc1
InChIKey: TZCPOSMEVDIYDJ-CLJLJLNGSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 channel mediated delayed rectifier potassium current by patch-clamp technique
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.61, ALogP 4.23, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2cccc(NC(=O)c3cccc(OC)c3)c2)cc1
InChIKey: JJKGUZSHYBCKHF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 channel mediated delayed rectifier potassium current by patch-clamp technique
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.52, ALogP 3.99, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2)c(O)c1
InChIKey: RYHCVVHXSUIOMO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.28, ALogP 3.34, HBA 2, HBD 3, PSA 61.36, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)Nc1cc(Cl)c([N+](=O)[O-])cc1O
InChIKey: ASMCVDDUQQZBFK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 307.69, ALogP 3.6, HBA 4, HBD 3, PSA 104.5, QED 0.46
Compound (SMILES): Cc1ccc(O)c(NC(=O)Nc2ccccc2)c1
InChIKey: DINVTANMWPOOQQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.28, ALogP 3.34, HBA 2, HBD 3, PSA 61.36, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)Nc1cc(Cl)ccc1O
InChIKey: CKBQQMKRHAXSQO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.7, ALogP 3.69, HBA 2, HBD 3, PSA 61.36, QED 0.72
Compound (SMILES): Cc1cccc(O)c1NC(=O)Nc1ccccc1
InChIKey: YSMQPNABFKLKBF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.28, ALogP 3.34, HBA 2, HBD 3, PSA 61.36, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)Nc1c(O)cccc1[N+](=O)[O-]
InChIKey: JOOXEMOTDYZIKY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.25, ALogP 2.94, HBA 4, HBD 3, PSA 104.5, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1O)Nc1ccccc1Br
InChIKey: XDJSETLIIYOAOI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 307.15, ALogP 3.8, HBA 2, HBD 3, PSA 61.36, QED 0.74
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br
InChIKey: MQBZVUNNWUIPMK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 352.14, ALogP 3.71, HBA 4, HBD 3, PSA 104.5, QED 0.44
Compound (SMILES): O=c1c(Nc2ccc(Cl)cc2O)c(Nc2ccccc2Br)c1=O
InChIKey: NJLHFLUTKOVSDF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 393.62, ALogP 3.89, HBA 5, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): Cc1ccccc1Nc1c(Nc2ccc(C)c(S(=O)(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: UNEPTEFKCJUBNI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.47, ALogP 2.34, HBA 7, HBD 3, PSA 115.81, QED 0.42
Compound (SMILES): COCCNS(=O)(=O)c1c(Cl)ccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O
InChIKey: YFRWUYGCNCHTLG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.89, ALogP 2.05, HBA 8, HBD 4, PSA 133.83, QED 0.22
Compound (SMILES): CN1CCN(S(=O)(=O)c2c(F)ccc(Nc3c(Nc4ccccc4Br)c(=O)c3=O)c2O)CC1.O=C(O)C(F)(F)F
InChIKey: PTLUCUPEZOHNOM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.38, ALogP 2.31, HBA 8, HBD 3, PSA 119.05, QED 0.32
Compound (SMILES): CCCc1ccccc1Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N3CCN(CC)CC3)c2O)c(=O)c1=O.O=C(O)C(F)(F)F
InChIKey: YXBJLFSWJCMAHW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 533.05, ALogP 3.41, HBA 8, HBD 3, PSA 119.05, QED 0.28
Compound (SMILES): Cc1cnc(-c2ccccc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: QFZLLDMULSULLN-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 431.54, ALogP 4.86, HBA 5, HBD 1, PSA 75.55, QED 0.49
Compound (SMILES): Cc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: PRKXZISKHHPILQ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 445.56, ALogP 5.17, HBA 5, HBD 1, PSA 75.55, QED 0.46
Compound (SMILES): CCc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: CEZQCSLTMJJXSS-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Activity at mouse PPARdelta expressed in CV1 cells by GAL4 transactivation assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 459.59, ALogP 5.42, HBA 5, HBD 1, PSA 75.55, QED 0.41
Compound (SMILES): Cc1cnc(-c2ccc(C(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VAXBUDASTPYURF-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha expressed in CV1 cells by GAL4 transactivation assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.62, ALogP 5.99, HBA 5, HBD 1, PSA 75.55, QED 0.36
Compound (SMILES): Cc1cnc(-c2ccc(C(C)(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: YYSQBOCFMKFZAV-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 487.64, ALogP 6.16, HBA 5, HBD 1, PSA 75.55, QED 0.36
Compound (SMILES): CCOc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: GLJDOZSNOHZJFG-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 475.59, ALogP 5.26, HBA 6, HBD 1, PSA 84.78, QED 0.38
Compound (SMILES): COc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: OUUVNVUJVNTOHQ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 461.56, ALogP 4.87, HBA 6, HBD 1, PSA 84.78, QED 0.43
Compound (SMILES): CC(=O)c1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: FDRDRHHYFPKVJS-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.57, ALogP 5.06, HBA 6, HBD 1, PSA 92.62, QED 0.32
Compound (SMILES): Cc1cnc(-c2ccc(F)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: ZJRKXDLXAHFGLW-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 449.53, ALogP 5, HBA 5, HBD 1, PSA 75.55, QED 0.46
Compound (SMILES): Cc1cnc(-c2ccc(Cl)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: FOAUKKBPDSSNHX-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.98, ALogP 5.52, HBA 5, HBD 1, PSA 75.55, QED 0.42
Compound (SMILES): O=C([C@H](O)c1ccccc1Cl)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: RRMIJFINKILIRL-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.84, ALogP 2.6, HBA 4, HBD 2, PSA 72.46, QED 0.74
Compound (SMILES): NC(=O)c1c(Cl)ccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O
InChIKey: DBSOBTRQDVVOIW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 357.75, ALogP 2.23, HBA 6, HBD 4, PSA 121.52, QED 0.41
Compound (SMILES): O=C([C@H](O)c1cccc(Cl)c1)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: MRGGOQVTDADSFB-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.84, ALogP 2.6, HBA 4, HBD 2, PSA 72.46, QED 0.74
Compound (SMILES): O=C(C(O)c1ccc(Cl)cc1)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: SXIQBPDOSGYNFP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 370.84, ALogP 2.6, HBA 4, HBD 2, PSA 72.46, QED 0.74
Compound (SMILES): Cc1cccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)c1
InChIKey: GLYPZQJNVATZPQ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 445.56, ALogP 5.17, HBA 5, HBD 1, PSA 75.55, QED 0.46
Compound (SMILES): CCOc1cccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)c1
InChIKey: VFJSMSWYOCOPEN-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 475.59, ALogP 5.26, HBA 6, HBD 1, PSA 84.78, QED 0.38
Compound (SMILES): O=C(c1c(Cl)ccc(Nc2c(Nc3ccccc3Br)c(=O)c2=O)c1O)N1CCCC1
InChIKey: DVCYLRLVVFYVSR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 490.74, ALogP 4.13, HBA 6, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): CC(C)[C@@H](O)C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: QTKVIRZNRGRMSC-OAHLLOKOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 302.38, ALogP 1.23, HBA 4, HBD 2, PSA 72.46, QED 0.89
Compound (SMILES): Cc1cnc(-c2cccc(Cl)c2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: TUWNDYSPVJIUPH-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 465.98, ALogP 5.52, HBA 5, HBD 1, PSA 75.55, QED 0.42
Compound (SMILES): O=C([C@H](O)c1ccccc1)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: LDDVFORMTQHFKD-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.39, ALogP 1.95, HBA 4, HBD 2, PSA 72.46, QED 0.77
Compound (SMILES): CN1CCN(C(=O)c2cccc(Nc3c(Nc4ccccc4)c(=O)c3=O)c2O)CC1.O=C(O)C(F)(F)F
InChIKey: YUNNLIMDQRECSH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.44, ALogP 1.86, HBA 7, HBD 3, PSA 101.98, QED 0.44
Compound (SMILES): O=C(C(O)c1ccc(Br)cc1)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: XWMMNGXDPDSMBN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.29, ALogP 2.71, HBA 4, HBD 2, PSA 72.46, QED 0.69
Compound (SMILES): CCc1ccc(-c2nccc(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: BESRZLMEODTHCH-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.56, ALogP 5.12, HBA 5, HBD 1, PSA 75.55, QED 0.44
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: SWSPTEWZUSYXHL-FQEVSTJZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 361.45, ALogP 1.93, HBA 4, HBD 2, PSA 64.26, QED 0.73
Compound (SMILES): CCc1ccc(-c2ncc(F)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: FNNZTVNFLDAFQT-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 463.55, ALogP 5.25, HBA 5, HBD 1, PSA 75.55, QED 0.41
Compound (SMILES): CCc1ccc(-c2ncc(CC)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: NVYFLRDURLXFRQ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 473.62, ALogP 5.68, HBA 5, HBD 1, PSA 75.55, QED 0.36
Compound (SMILES): N[C@@H](C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1ccccc1
InChIKey: VHOKSFYGSMXMTN-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 335.41, ALogP 1.91, HBA 4, HBD 2, PSA 78.25, QED 0.77
Compound (SMILES): CN1CCCN(C(=O)c2cccc(Nc3c(Nc4ccccc4)c(=O)c3=O)c2O)CC1.O=C(O)C(F)(F)F
InChIKey: SFWBZALCLSNQNV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 420.47, ALogP 2.25, HBA 7, HBD 3, PSA 101.98, QED 0.43
Compound (SMILES): CCc1ccc(-c2nc(C)cc(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: VWFWVFILCXWTPJ-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 459.59, ALogP 5.42, HBA 5, HBD 1, PSA 75.55, QED 0.41
Compound (SMILES): NC(C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1ccc(Cl)cc1
InChIKey: GFJJIBKQWYQEJL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.86, ALogP 2.56, HBA 4, HBD 2, PSA 78.25, QED 0.74
Compound (SMILES): NC(C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1cccc(Cl)c1
InChIKey: VVJKDHDXWRSOBK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 369.86, ALogP 2.56, HBA 4, HBD 2, PSA 78.25, QED 0.74
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: VBZRXOXVUUYQOV-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 349.44, ALogP 1.78, HBA 4, HBD 2, PSA 78.25, QED 0.75
Compound (SMILES): C[C@@H](N)C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: XSNHZCBRIHYDIF-SNVBAGLBSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 0.56, HBA 4, HBD 2, PSA 78.25, QED 0.84
Compound (SMILES): NC(C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1ccc(Br)cc1
InChIKey: RTOURUVDFOKSFN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.31, ALogP 2.67, HBA 4, HBD 2, PSA 78.25, QED 0.69
Compound (SMILES): CCc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)n1
InChIKey: NDSVGELSLGUYIY-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 438.55, ALogP 5.12, HBA 6, HBD 1, PSA 81.54, QED 0.44
Compound (SMILES): Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)sc1C
InChIKey: INSJDULTKROYCO-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 438.55, ALogP 5.17, HBA 6, HBD 1, PSA 81.54, QED 0.46
Compound (SMILES): C[C@H](O)C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1
InChIKey: AJJCOMDYWQVLKY-JTQLQIEISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.35, ALogP 1.35, HBA 4, HBD 3, PSA 81.25, QED 0.8
Compound (SMILES): CC(=O)c1sc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)nc1C
InChIKey: VZQYLUXYBCRPJQ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.56, ALogP 5.07, HBA 7, HBD 1, PSA 98.61, QED 0.33
Compound (SMILES): O=C([C@H](O)c1ccccc1)N1CCC(Nc2ccc3[nH]ncc3c2)CC1
InChIKey: AEBNQBMNALVGPB-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 350.42, ALogP 2.7, HBA 4, HBD 3, PSA 81.25, QED 0.68
Compound (SMILES): CCOc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)n1
InChIKey: BPSPMBKTTWGBIA-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 454.55, ALogP 4.96, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): O=C([C@@H](O)c1ccccc1Cl)N1CCC(Nc2ccc3[nH]ncc3c2)CC1
InChIKey: JISHTAQRIKFVMS-IBGZPJMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.87, ALogP 3.35, HBA 4, HBD 3, PSA 81.25, QED 0.64
Compound (SMILES): O=C([C@@H](O)c1cccc(Cl)c1)N1CCC(Nc2ccc3[nH]ncc3c2)CC1
InChIKey: CRKXVRDQRQDSOG-IBGZPJMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 384.87, ALogP 3.35, HBA 4, HBD 3, PSA 81.25, QED 0.64
Compound (SMILES): O=C(C(O)c1ccc(Br)cc1)N1CCC(Nc2ccc3[nH]ncc3c2)CC1
InChIKey: NQYWUAZXGFMIIN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.32, ALogP 3.46, HBA 4, HBD 3, PSA 81.25, QED 0.59
Compound (SMILES): C[C@H](N)C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1
InChIKey: FUWYDCSEHWKYSH-JTQLQIEISA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 287.37, ALogP 1.31, HBA 4, HBD 3, PSA 87.04, QED 0.79
Compound (SMILES): N[C@H](C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1)c1ccccc1
InChIKey: AGVLKBKXJWTFQT-IBGZPJMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 349.44, ALogP 2.67, HBA 4, HBD 3, PSA 87.04, QED 0.68
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1
InChIKey: NVABFHSNHQWIJY-IBGZPJMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 363.46, ALogP 2.54, HBA 4, HBD 3, PSA 87.04, QED 0.65
Compound (SMILES): NC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1)c1cccc(Cl)c1
InChIKey: IRCMQFHWDQBWEZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.88, ALogP 3.32, HBA 4, HBD 3, PSA 87.04, QED 0.64
Compound (SMILES): NC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1)c1ccc(Br)cc1
InChIKey: LBKUIYUPKQWTEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.33, ALogP 3.43, HBA 4, HBD 3, PSA 87.04, QED 0.59
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3ccccc3)CC2)c2nc(-c3ccco3)nn12
InChIKey: WFWHDQGOIJIVSG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 429.49, ALogP 2.14, HBA 10, HBD 1, PSA 106.54, QED 0.45
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3ccc(O)cc3)CC2)c2nc(-c3ccco3)nn12
InChIKey: IKQDPYIPJVIVST-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 445.49, ALogP 1.84, HBA 11, HBD 2, PSA 126.77, QED 0.42
Compound (SMILES): CCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: IOSLXICJNAAKOP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 473.54, ALogP 2.54, HBA 11, HBD 1, PSA 115.77, QED 0.38
Compound (SMILES): N#Cc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: AMQSMIIKKZMQPJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 454.5, ALogP 2.01, HBA 11, HBD 1, PSA 130.33, QED 0.42
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3ccc(F)cc3)CC2)c2nc(-c3ccco3)nn12
InChIKey: JZQKRTMACNZFTG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 447.48, ALogP 2.28, HBA 10, HBD 1, PSA 106.54, QED 0.44
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3ccc(Cl)cc3)CC2)c2nc(-c3ccco3)nn12
InChIKey: DCQGWYFDBJKNRW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 463.93, ALogP 2.79, HBA 10, HBD 1, PSA 106.54, QED 0.42
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3ccccc3F)CC2)c2nc(-c3ccco3)nn12
InChIKey: GOGLCSDPHFNNNE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 447.48, ALogP 2.28, HBA 10, HBD 1, PSA 106.54, QED 0.44
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIKey: JZAMQDDHRXHDFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 465.47, ALogP 2.42, HBA 10, HBD 1, PSA 106.54, QED 0.42
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3ccc(F)c(F)c3)CC2)c2nc(-c3ccco3)nn12
InChIKey: RCNYJKOBBCTAOW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 465.47, ALogP 2.42, HBA 10, HBD 1, PSA 106.54, QED 0.42
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3ccc(F)c(F)c3F)CC2)c2nc(-c3ccco3)nn12
InChIKey: NCRDZJIYEHKXFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 483.46, ALogP 2.56, HBA 10, HBD 1, PSA 106.54, QED 0.38
Compound (SMILES): CC1CCC(C)N1C[C@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: GBQZPHGKWXWKET-VMBOVVBDSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.5, ALogP 2.35, HBA 4, HBD 2, PSA 69.64, QED 0.83
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3c(F)cc(F)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIKey: JUBAYSLJFPEAFH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 483.46, ALogP 2.56, HBA 10, HBD 1, PSA 106.54, QED 0.41
Compound (SMILES): CC1CCC(C)N1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: GBQZPHGKWXWKET-DQPZFDDXSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.5, ALogP 2.35, HBA 4, HBD 2, PSA 69.64, QED 0.83
Compound (SMILES): CC1CCCN1C[C@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: RJSKDSHKOCMDIP-BZSJEYESSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.47, ALogP 1.96, HBA 4, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): CC1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: RJSKDSHKOCMDIP-WMCAAGNKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.47, ALogP 1.96, HBA 4, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): CC(C)C1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: HGEFPGVVQSTWMX-KKFHFHRHSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.52, ALogP 2.6, HBA 4, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): CC(C)(C)C1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: DCEXLYUJIXLNHO-DIMJTDRSSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.55, ALogP 2.99, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): O=S(=O)(NC[C@H](O)CN1CCCC1C1CC1)c1cccc2ccccc12
InChIKey: JMVRBNGGLNYRTP-KKFHFHRHSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.51, ALogP 2.35, HBA 4, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): O=c1c2ccccc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VNYFQXUDSXOXNV-HKUMRIAESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 517.21, ALogP -0.04, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): O=c1c2cccnc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: GEYRTMIPLQLMMQ-PRULPYPASA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 518.2, ALogP -0.64, HBA 12, HBD 6, PSA 244.4, QED 0.24
Compound (SMILES): O=c1c2c(ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CCCC2
InChIKey: BXYVFXVHWLQNDH-HKUMRIAESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 521.25, ALogP -0.31, HBA 11, HBD 6, PSA 231.51, QED 0.24
Compound (SMILES): O=c1c2ccoc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: BLEONBFGYDTTBD-DNRKLUKYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 507.17, ALogP -0.44, HBA 12, HBD 6, PSA 244.65, QED 0.25
Compound (SMILES): O=c1c2ccsc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UXXRWZATLYXOHX-UGKPPGOTSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 523.24, ALogP 0.03, HBA 12, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): O=c1c2occc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: TZODAJVOZLFNSO-MFYTUXHUSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 507.17, ALogP -0.44, HBA 12, HBD 6, PSA 244.65, QED 0.25
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)c2ccccc12
InChIKey: VUYHQRNOICWQLK-RGCMKSIDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 531.24, ALogP 0.27, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): Cc1cccc2c(=O)n([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)ccc12
InChIKey: HVCYYCDZECAYJK-RGCMKSIDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 531.24, ALogP 0.27, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): Cc1ccc2c(=O)n([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)ccc2c1
InChIKey: ZNASYJKFOBLLDG-RGCMKSIDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 531.24, ALogP 0.27, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): Cc1ccc2ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)c2c1
InChIKey: HFDAVIURVSKVMB-RGCMKSIDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 531.24, ALogP 0.27, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): Cc1cccc2ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)c12
InChIKey: OTLYVHZGKPREHF-BPGGGUHBSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 531.24, ALogP 0.27, HBA 11, HBD 6, PSA 231.51, QED 0.25