lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(F)c(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: OZKJLTGMZXEHHT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 516.5, ALogP 4.78, HBA 6, HBD 3, PSA 123.41, QED 0.3
Compound (SMILES): CCCOC(=O)c1ccc(F)c(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: ODLKMJZPUNGLRA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 544.56, ALogP 5.56, HBA 6, HBD 3, PSA 123.41, QED 0.24
Compound (SMILES): CC[C@H](C)OC(=O)c1ccc(F)c(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: DIAWPSYORZPEDR-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 558.59, ALogP 5.95, HBA 6, HBD 3, PSA 123.41, QED 0.22
Compound (SMILES): CC[C@@H](C)OC(=O)c1ccc(F)c(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: DIAWPSYORZPEDR-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 558.59, ALogP 5.95, HBA 6, HBD 3, PSA 123.41, QED 0.22
Compound (SMILES): COC(=O)c1cccc(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: ROAVOZWBNOHHKE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 498.51, ALogP 4.64, HBA 6, HBD 3, PSA 123.41, QED 0.32
Compound (SMILES): CCCOC(=O)c1cccc(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: VYHBFHRRIDDVDP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 526.57, ALogP 5.42, HBA 6, HBD 3, PSA 123.41, QED 0.25
Compound (SMILES): COC(=O)c1ccc(F)c(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: XLSNSIYBEBQSAP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 516.5, ALogP 4.78, HBA 6, HBD 3, PSA 123.41, QED 0.3
Compound (SMILES): COCCOC(=O)c1ccc(F)c(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: WCHCYBGLVMXBGU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 560.56, ALogP 4.79, HBA 7, HBD 3, PSA 132.64, QED 0.19
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1F
InChIKey: JYEUHWFQIDPBIO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 516.5, ALogP 4.78, HBA 6, HBD 3, PSA 123.41, QED 0.3
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(C(=O)OC3CCCC3)c2F)c1
InChIKey: PGVAXNVMJXYCHT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 570.6, ALogP 6.09, HBA 6, HBD 3, PSA 123.41, QED 0.22
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cc(C(=O)O)ccc2F)c1
InChIKey: XGQPKOMRSPKVIF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.48, ALogP 4.69, HBA 5, HBD 4, PSA 134.41, QED 0.29
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(NC(=O)c2cccc(C(=O)O)c2)c1
InChIKey: DWGNOHCJHUKFMN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 484.49, ALogP 4.55, HBA 5, HBD 4, PSA 134.41, QED 0.3
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(NC(=O)c2cc(C(=O)O)ccc2F)c1
InChIKey: DLJGXHOBVHKHQR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 502.48, ALogP 4.69, HBA 5, HBD 4, PSA 134.41, QED 0.29
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(C(=O)O)c2F)c1
InChIKey: SLFPCEZMHGANLQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 502.48, ALogP 4.69, HBA 5, HBD 4, PSA 134.41, QED 0.29
Compound (SMILES): CC(C)OC(=O)Cc1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIKey: ZNUCWEWRKWERKX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 540.6, ALogP 5.35, HBA 6, HBD 3, PSA 123.41, QED 0.25
Compound (SMILES): O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: SBRNHWWXPRISTF-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 675.79, ALogP 5.77, HBA 8, HBD 6, PSA 156.02, QED 0.1
Compound (SMILES): O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1Cl
InChIKey: LOCRWCHVWSBTGW-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 710.23, ALogP 6.42, HBA 8, HBD 6, PSA 156.02, QED 0.09
Compound (SMILES): COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: VOJOFEOZEAFAIH-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 705.81, ALogP 5.77, HBA 9, HBD 6, PSA 165.25, QED 0.09
Compound (SMILES): O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c(Cl)c1
InChIKey: NUZGHPRAJRDAHI-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 710.23, ALogP 6.42, HBA 8, HBD 6, PSA 156.02, QED 0.09
Compound (SMILES): COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: AYCMGWISFMUMQW-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 705.81, ALogP 5.77, HBA 9, HBD 6, PSA 165.25, QED 0.09
Compound (SMILES): COc1c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1Cl
InChIKey: IHTRAWRWVJOGMS-UMSFTDKQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 740.26, ALogP 6.43, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): Cc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: GDJRFZAXEHZNNO-BHVANESWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 689.81, ALogP 6.07, HBA 8, HBD 6, PSA 156.02, QED 0.09
Compound (SMILES): Cc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: JCBCQBKLQMPNJD-BHVANESWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 689.81, ALogP 6.07, HBA 8, HBD 6, PSA 156.02, QED 0.09
Compound (SMILES): COc1c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1C
InChIKey: AXDVKUKWTWDJJY-BHVANESWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 719.84, ALogP 6.08, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: YRUGHJXUKGKYOZ-BHVANESWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 719.84, ALogP 6.08, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)NCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FUIVIZCFQUCDAW-XIFFEERXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 655.8, ALogP 4.91, HBA 8, HBD 6, PSA 156.02, QED 0.1
Compound (SMILES): O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)N[C@H]1CC[C@H](CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: REUZFCAPUWZSMB-MCILPLIISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 681.83, ALogP 5.3, HBA 8, HBD 6, PSA 156.02, QED 0.12
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNC(=O)c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1
InChIKey: MOHLSWKFSCMURH-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 675.79, ALogP 5.17, HBA 8, HBD 6, PSA 156.02, QED 0.11
Compound (SMILES): COc1cc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: KCGNECXNOLZZEK-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 705.81, ALogP 5.18, HBA 9, HBD 6, PSA 165.25, QED 0.1
Compound (SMILES): Cc1cc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: WTMCCDLGHBYXDM-QNGWXLTQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 703.84, ALogP 5.78, HBA 8, HBD 6, PSA 156.02, QED 0.1
Compound (SMILES): CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: AAWDKUPZMHITDM-BHVANESWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 689.81, ALogP 5.51, HBA 8, HBD 5, PSA 147.23, QED 0.12
Compound (SMILES): COc1cc(N(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: HRBOQLGXZJCUQY-BHVANESWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 754.28, ALogP 6.45, HBA 9, HBD 5, PSA 156.46, QED 0.09
Compound (SMILES): COc1cc(N(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: GJTYLBHZSBMEKJ-BHVANESWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 719.84, ALogP 5.8, HBA 9, HBD 5, PSA 156.46, QED 0.1
Compound (SMILES): Cc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1N(C)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: VIJLXHRRASBMEY-QNGWXLTQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 703.84, ALogP 6.1, HBA 8, HBD 5, PSA 147.23, QED 0.1
Compound (SMILES): O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: DUQNZGIGZOEZHH-BHVANESWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 689.81, ALogP 5.81, HBA 8, HBD 6, PSA 156.02, QED 0.08
Compound (SMILES): COc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1NC(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: IDXPBXOVSGLIJZ-BHVANESWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 719.84, ALogP 5.82, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): COc1ccc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: SDXOZIUOFTUROS-BHVANESWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 719.84, ALogP 5.82, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): CC[C@H](C)OC(=O)Cc1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIKey: FJWKJYYIELZZNE-FQEVSTJZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 554.62, ALogP 5.74, HBA 6, HBD 3, PSA 123.41, QED 0.22
Compound (SMILES): CC[C@@H](C)OC(=O)Cc1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIKey: FJWKJYYIELZZNE-HXUWFJFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 554.62, ALogP 5.74, HBA 6, HBD 3, PSA 123.41, QED 0.22
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(CC(=O)OC3CCOCC3)cc2)c1
InChIKey: BHTRISXBMWEIOP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 582.63, ALogP 5.12, HBA 7, HBD 3, PSA 132.64, QED 0.23
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(CC(=O)OC3CCC3)cc2)c1
InChIKey: JAODGKYXRMAVAA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 552.61, ALogP 5.49, HBA 6, HBD 3, PSA 123.41, QED 0.24
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(CC(=O)OC3CCCC3)cc2)c1
InChIKey: BSHOGYLAGNKCLK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 566.63, ALogP 5.88, HBA 6, HBD 3, PSA 123.41, QED 0.22
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(CC(=O)OC3CCCOC3)cc2)c1
InChIKey: TYQKKLYDAKRHED-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 582.63, ALogP 5.12, HBA 7, HBD 3, PSA 132.64, QED 0.23
Compound (SMILES): CN1CCC(OC(=O)Cc2ccc(NC(=O)c3cccc(-c4cc(C(=O)Nc5ccncc5F)ccc4CN)c3)cc2)CC1
InChIKey: MTHCVKWAIVCBAE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 595.67, ALogP 5.03, HBA 7, HBD 3, PSA 126.65, QED 0.23
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIKey: BVBCZQBLIUOMLI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 526.57, ALogP 5.42, HBA 6, HBD 3, PSA 123.41, QED 0.25
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIKey: RKJJZXDWJFJEEZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 498.51, ALogP 4.64, HBA 6, HBD 3, PSA 123.41, QED 0.32
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(NC(=O)c2ccc(C(=O)O)cc2)c1
InChIKey: PGMLPBSJLOKGMO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 484.49, ALogP 4.55, HBA 5, HBD 4, PSA 134.41, QED 0.3
Compound (SMILES): C#CCCCn1c(Sc2ccc(Br)cc2Cl)nc2c(N)ncnc21
InChIKey: BUNBFTUEHRHGMR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.74, ALogP 4.39, HBA 6, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)cc(Br)c2)nc2c(N)ncnc21
InChIKey: MMEOHBGFEXQZDO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.74, ALogP 4.39, HBA 6, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): C#CCCCn1c(Sc2cc(Br)cc(Br)c2)nc2c(N)ncnc21
InChIKey: PBPSEYFACMVEIM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.19, ALogP 4.5, HBA 6, HBD 1, PSA 69.62, QED 0.44
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)nc(Cl)c2)nc2c(N)ncnc21
InChIKey: UFFUNOBLCJEJDR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 379.28, ALogP 3.67, HBA 7, HBD 1, PSA 82.51, QED 0.41
Compound (SMILES): C#CCCCn1c(Sc2cc(C#N)cc(C#N)c2)nc2c(N)ncnc21
InChIKey: QEHLYGWMLPEVJI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.42, ALogP 2.72, HBA 8, HBD 1, PSA 117.2, QED 0.55
Compound (SMILES): C#CCCCn1c(Sc2ccc(Cl)c(Cl)c2)nc2c(N)ncnc21
InChIKey: JYNZAIBVDQDZLY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 378.29, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): C#CCCCn1c(Sc2ccc(Cl)c(Cl)c2Cl)nc2c(N)ncnc21
InChIKey: SJJMVWOPNWUEOV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 15970 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.73, ALogP 4.93, HBA 6, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): C#CCCCn1c(Sc2c(C)cc(C)cc2C)nc2c(N)ncnc21
InChIKey: FFJTXDGAXOSYBK-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 351.48, ALogP 3.9, HBA 6, HBD 1, PSA 69.62, QED 0.56
Compound (SMILES): C#CCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: SISKUQCJINRVCH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.26, ALogP 3.89, HBA 6, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): C#CCCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: WZPLQMKYIQDOEL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.32, ALogP 4.67, HBA 6, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): CC#CCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: ZEVICYVIEIVSKT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.26, ALogP 3.89, HBA 6, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCC(F)(F)F
InChIKey: ZLZMWDUZDPEBLT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.24, ALogP 4.82, HBA 6, HBD 1, PSA 69.62, QED 0.67
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCCC(F)(F)F
InChIKey: NYIZGBXCYQAVEQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.26, ALogP 5.21, HBA 6, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCCCC(F)(F)F
InChIKey: LTJOKQMEAZUMFW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.29, ALogP 5.6, HBA 6, HBD 1, PSA 69.62, QED 0.51
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCCCCC(F)(F)F
InChIKey: KGQFDYLGCHNDRN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.32, ALogP 5.99, HBA 6, HBD 1, PSA 69.62, QED 0.45
Compound (SMILES): N#CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: MWRFBRVQFKNMML-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.28, ALogP 4.17, HBA 7, HBD 1, PSA 93.41, QED 0.67
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2Cc1ccccc1
InChIKey: VWRULWWGFWWIBL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.31, ALogP 4.91, HBA 6, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCc1ccccc1
InChIKey: CVPIOYVUNCZFCF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.34, ALogP 5.11, HBA 6, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): CCCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: GTDLTMUIYSSVPM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.32, ALogP 5.23, HBA 6, HBD 1, PSA 69.62, QED 0.65
Compound (SMILES): C#CCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: GOBMSZHARFDNEY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.29, ALogP 4.45, HBA 6, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): C#CCC(CC)n1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: LJTNOYPELVDKGP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.32, ALogP 4.84, HBA 6, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: GYAYKIDKTVWJLI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.29, ALogP 4.67, HBA 6, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): CCCC(C)n1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: WBRCSQKAHZWSMP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.32, ALogP 5.23, HBA 6, HBD 1, PSA 69.62, QED 0.65
Compound (SMILES): C#CCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: VBRMJZNSXXIWMQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.26, ALogP 3.89, HBA 6, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): C#CCC(C)n1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: BDEUROAQBFDQAP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.29, ALogP 4.45, HBA 6, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): C#CCC(CC)n1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: YGUTYYUOAZFJHD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.32, ALogP 4.84, HBA 6, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): C#CCCCn1c([S+]([O-])c2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: UALUUJFVBHJEKW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.29, ALogP 3.3, HBA 6, HBD 1, PSA 92.68, QED 0.41
Compound (SMILES): C#CCCCn1c(S(=O)(=O)c2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: ZNEWHTNHARNEHZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 410.29, ALogP 2.96, HBA 7, HBD 1, PSA 103.76, QED 0.51
Compound (SMILES): C#CCCCn1c(Oc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: FEFZZFGJJQHRTF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.22, ALogP 3.92, HBA 6, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): C#CCCCn1c(Cc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: WEKCPOJSNIFBEO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.25, ALogP 3.72, HBA 5, HBD 1, PSA 69.62, QED 0.56
Compound (SMILES): C#CCCCn1c(C(=O)c2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: FKXRNDGSXRXKNT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.23, ALogP 3.36, HBA 6, HBD 1, PSA 86.69, QED 0.42
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3ccccc3Cl)nc1-2
InChIKey: XJWUPFZMVZFAIP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.83, ALogP 3.47, HBA 7, HBD 1, PSA 93.41, QED 0.71
Compound (SMILES): COc1ccccc1Sc1nc2c(N)ncn(CCCC#N)c-2n1
InChIKey: OCWISNTYDXPVSO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.41, ALogP 2.82, HBA 8, HBD 1, PSA 102.64, QED 0.69
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3ccccc3CO)nc1-2
InChIKey: FJBSHTXTPZXCNA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.41, ALogP 2.31, HBA 8, HBD 2, PSA 113.64, QED 0.66
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3ccccc3OC(F)(F)F)nc1-2
InChIKey: KCCMOGFDQMMQMD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.38, ALogP 3.71, HBA 8, HBD 1, PSA 102.64, QED 0.64
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3ccc(Cl)cc3Cl)nc1-2
InChIKey: HGYDERWAOZJDHO-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 379.28, ALogP 4.12, HBA 7, HBD 1, PSA 93.41, QED 0.67
Compound (SMILES): Cc1ccc(Sc2nc3c(N)ncn(CCCC#N)c-3n2)c(C)c1
InChIKey: PGSVTCXIHDBDIQ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 11770 nM (pChEMBL 4.929999828338623)
Descriptors: MW 338.44, ALogP 3.43, HBA 7, HBD 1, PSA 93.41, QED 0.72
Compound (SMILES): COc1ccc(Sc2nc3c(N)ncn(CCCC#N)c-3n2)c(OC)c1
InChIKey: FUYDAVTTZGKYQR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 2.83, HBA 9, HBD 1, PSA 111.87, QED 0.63
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3cc(Cl)ccc3Cl)nc1-2
InChIKey: VLEVFULKMRPGCI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.28, ALogP 4.12, HBA 7, HBD 1, PSA 93.41, QED 0.67
Compound (SMILES): Cc1ccc(C)c(Sc2nc3c(N)ncn(CCCC#N)c-3n2)c1
InChIKey: CUKUYWRUVUUMPT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.44, ALogP 3.43, HBA 7, HBD 1, PSA 93.41, QED 0.72
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3cc(C(F)(F)F)ccc3Cl)nc1-2
InChIKey: FIVMBKGDJDCAJO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.83, ALogP 4.49, HBA 7, HBD 1, PSA 93.41, QED 0.62
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3cc(Cl)cc(Cl)c3)nc1-2
InChIKey: FXJPTHFQLWCVPK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.28, ALogP 4.12, HBA 7, HBD 1, PSA 93.41, QED 0.67
Compound (SMILES): Cc1cc(C)cc(Sc2nc3c(N)ncn(CCCC#N)c-3n2)c1
InChIKey: YIBYHLNWBIGDRD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.44, ALogP 3.43, HBA 7, HBD 1, PSA 93.41, QED 0.72
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3cc(Cl)c(Cl)cc3Cl)nc1-2
InChIKey: BPSOXFKTEGXGJF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.72, ALogP 4.78, HBA 7, HBD 1, PSA 93.41, QED 0.48
Compound (SMILES): Cc1cc(C)c(Sc2nc3c(N)ncn(CCCC#N)c-3n2)c(C)c1
InChIKey: VTAYLFDKJOBVDU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.47, ALogP 3.74, HBA 7, HBD 1, PSA 93.41, QED 0.7
Compound (SMILES): Cc1ccc(Sc2nc3c(N)ncn(CCCNC(C)C)c-3n2)c(C)c1
InChIKey: TZMCKZZYFVEDSB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.53, ALogP 3.52, HBA 7, HBD 2, PSA 81.65, QED 0.62
Compound (SMILES): CC(C)NCCCn1cnc(N)c2nc(Sc3cc(Cl)cc(Cl)c3)nc1-2
InChIKey: JXZICEAMGFPHHC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.36, ALogP 4.21, HBA 7, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): CC(C)NCCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: SNYMPSKRLVXMEM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 411.36, ALogP 4.25, HBA 7, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: JYSLFQTWNRYWJT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 411.36, ALogP 4.25, HBA 7, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): CC(C)NCCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)nccc21
InChIKey: GIPFWVJXTQVDMH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.37, ALogP 4.86, HBA 6, HBD 2, PSA 68.76, QED 0.54
Compound (SMILES): CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)nccc21
InChIKey: FRGACHKMANBBJE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.37, ALogP 4.86, HBA 6, HBD 2, PSA 68.76, QED 0.54
Compound (SMILES): CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIKey: FNNXIVAECASPAR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 511.39, ALogP 3.89, HBA 8, HBD 2, PSA 87.22, QED 0.37
Compound (SMILES): CC(C)NCCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21
InChIKey: RNRUDSDKXMGQLH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.55, ALogP 2.74, HBA 10, HBD 2, PSA 103.35, QED 0.52
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)NC1=CC(=O)C(OC)=CC1=O
InChIKey: CTIUXKPDRMOIEF-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Binding affinity to canine full-length His-tagged GRP94 (28 to 754 residues lacking 287 to 327 residues) expressed in Escherichia coli by tryptophan fluorescence assay
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 409.78, ALogP 1.15, HBA 8, HBD 3, PSA 139.23, QED 0.47
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1
InChIKey: NCWIQXPFJORNJP-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of GRP94 (unknown origin) expressed in HEK293 cells assessed as reduction of Toll-like receptor trafficking to cell membrane treated for 24 hrs prior to testing by DAPI staining-based epifluorescence microscopic analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 386.84, ALogP 3.57, HBA 6, HBD 2, PSA 84.58, QED 0.63
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)cc1
InChIKey: AQCGLLJIJDLFHF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 456.58, ALogP 6.67, HBA 4, HBD 0, PSA 52.6, QED 0.52