lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(N)C1(c2cccc3ccccc23)CCCCC1
InChIKey: UKMRWNNKRBSVIH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 253.39, ALogP 4.39, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(N)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: GXDMUUDAPHURSU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 253.39, ALogP 4.39, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(N)C1(c2ccc(OC(F)(F)F)cc2)CCCCC1
InChIKey: VRVDHYBVMARMIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 287.32, ALogP 4.13, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): CC(N)C1(c2ccc(OC(C)(C)C)cc2)CCCCC1
InChIKey: HULJRWTYZFVYPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 275.44, ALogP 4.41, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CC(N)C1(c2cccs2)CCCCC1
InChIKey: OLMZNNJAFQDNIY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.36, ALogP 3.3, HBA 2, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CC(N)C1(c2ccc(-c3ccccc3)cc2)CCCCC1
InChIKey: CELRKOSFIVSEBS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 279.43, ALogP 4.9, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): CC(N(C)C)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: DIOWQSMFSBKMCS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CNC(C)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: WISXSHNMYCUZHH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 267.42, ALogP 4.65, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1.Cl
InChIKey: JWGAGXNBADXJOE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1.Cl
InChIKey: OTPNHPXNYRVULV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 300.27, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(N(C)C)C1(c2ccc3ccccc3c2)CCCCC1.Cl
InChIKey: YQDMPWIZQSYQGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cn1cnc2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O
InChIKey: KZRPLGCWNHYBDB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 426.19, ALogP 2.12, HBA 6, HBD 1, PSA 68.92, QED 0.64
Compound (SMILES): Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21
InChIKey: BXWCMILXGIDJLA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 456.22, ALogP 1.57, HBA 7, HBD 2, PSA 89.15, QED 0.58
Compound (SMILES): Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(CCCO)cnc21
InChIKey: SLEMCKVYWPSXMR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 470.24, ALogP 1.96, HBA 7, HBD 2, PSA 89.15, QED 0.56
Compound (SMILES): Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: DCUAYYWRCHOBBW-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 486.24, ALogP 0.94, HBA 8, HBD 3, PSA 109.38, QED 0.46
Compound (SMILES): Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C[C@H](O)CO)cnc21
InChIKey: DCUAYYWRCHOBBW-JTQLQIEISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 486.24, ALogP 0.94, HBA 8, HBD 3, PSA 109.38, QED 0.46
Compound (SMILES): Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CCO)cnc21
InChIKey: WPALJTYHKKAQQB-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 500.27, ALogP 1.33, HBA 8, HBD 3, PSA 109.38, QED 0.44
Compound (SMILES): CN(C)CCn1cnc2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O
InChIKey: NGAGTHBIDDBJIY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 483.29, ALogP 2.14, HBA 7, HBD 1, PSA 72.16, QED 0.56
Compound (SMILES): Cn1c(=O)c(Cl)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: VVXAKSWTFCQAQG-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 520.69, ALogP 1.59, HBA 8, HBD 3, PSA 109.38, QED 0.44
Compound (SMILES): Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc2n(C)c1=O
InChIKey: BUNLJQFWCXRHOQ-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 500.27, ALogP 1.24, HBA 8, HBD 3, PSA 109.38, QED 0.46
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(Br)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: BXCRAKOLCBQVDO-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.23, ALogP 1.23, HBA 8, HBD 3, PSA 109.38, QED 0.53
Compound (SMILES): C#Cc1ccc(Nc2c(F)c(=O)n(C)c3ncn(C[C@@H](O)CO)c(=O)c23)c(F)c1
InChIKey: MSTPOWNSRVLAJD-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 402.36, ALogP 0.45, HBA 8, HBD 3, PSA 109.38, QED 0.54
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-VIFPVBQESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@H](O)CO)cnc2n(C)c1=O
InChIKey: BUNLJQFWCXRHOQ-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.27, ALogP 1.24, HBA 8, HBD 3, PSA 109.38, QED 0.46
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21
InChIKey: RUDJKYDSHDKIDL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 474.21, ALogP 1.71, HBA 7, HBD 2, PSA 89.15, QED 0.56
Compound (SMILES): Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc2n(C)c1=O
InChIKey: BHYRCPCOADFHLX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.24, ALogP 1.88, HBA 7, HBD 2, PSA 89.15, QED 0.57
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C(CO)CO)cnc21
InChIKey: TXODTOHAWHCFJG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 504.23, ALogP 1.25, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(OC[C@H](O)CO)cnc21
InChIKey: LZLLSKDGTBHIML-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 520.23, ALogP 0.5, HBA 9, HBD 3, PSA 118.61, QED 0.41
Compound (SMILES): O=C1c2ccc(C#Cc3cccc(F)c3)nc2CCN1CC1CCC1
InChIKey: QZXGTLPVZURHKO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.39, ALogP 3.42, HBA 2, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): CN1CCc2cc(C#Cc3ccccc3)ccc2C1=O
InChIKey: AVUGQCGDCQGXBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 261.32, ALogP 2.71, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CCCN1CCc2cc(C#Cc3ccccc3)ccc2C1=O
InChIKey: ODMRUSZTWJEVMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 289.38, ALogP 3.49, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCCN1CCc2cc(C#Cc3ccccc3)ccc2C1=O
InChIKey: WSMVGNORKXMLBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 303.41, ALogP 3.88, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3)cc2CCN1Cc1ccccc1
InChIKey: JDUUUOFISWZLLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 337.42, ALogP 4.28, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3)cc2CCN1CC1CC1
InChIKey: AMCCIZZHSRTGNW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 301.39, ALogP 3.49, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3)cc2CCN1CC1CCC1
InChIKey: RELVPCCGNHCTRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 315.42, ALogP 3.88, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3)cc2CCN1CCN1CCC1
InChIKey: QLNMGDBQBWVIHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.43, ALogP 2.79, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3)cc2CCN1CCN1CCOCC1
InChIKey: IMRFBYOXNLNSCH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 360.46, ALogP 2.42, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): Cc1ccccc1C#Cc1ccc2c(c1)CCNC2=O
InChIKey: WDJVDWUIAFCQAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 261.32, ALogP 2.68, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): Cc1cccc(C#Cc2ccc3c(c2)CCNC3=O)c1
InChIKey: WDZUVAWJPSCQMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 261.32, ALogP 2.68, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): O=C1NCCc2cc(C#Cc3ccc(F)cc3)ccc21
InChIKey: IVRWALPRJLVBSN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 265.29, ALogP 2.51, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): O=C1NCCc2cc(C#Cc3ccccc3F)ccc21
InChIKey: DNVTWDKKJYJBDU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 265.29, ALogP 2.51, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): COc1ccc(C#Cc2ccc3c(c2)CCNC3=O)cc1
InChIKey: GDUHETXGOMJGEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.32, ALogP 2.38, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COc1cccc(C#Cc2ccc3c(c2)CCNC3=O)c1
InChIKey: SPIIEWMQSJAYAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 277.32, ALogP 2.38, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): Cc1cc(C#Cc2ccc3c(c2)CCNC3=O)ccc1F
InChIKey: IQPXKWOZCDYATK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 279.31, ALogP 2.82, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C1NCCc2cc(C#Cc3ccccc3Cl)ccc21
InChIKey: GPVPJZVWVWATKU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 281.74, ALogP 3.03, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C1NCCc2cc(C#Cc3ccc(Cl)cc3)ccc21
InChIKey: IWTCUKCWSWEELG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.74, ALogP 3.03, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C1NCCc2cc(C#Cc3cccc(Cl)c3)ccc21
InChIKey: PTHNDXWOSDSQQZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 281.74, ALogP 3.03, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C1NCCc2cc(C#Cc3ccc(F)cc3F)ccc21
InChIKey: CRMBUIXNAOQITN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 283.28, ALogP 2.65, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C1NCCc2nc(C#Cc3cccc(F)c3)ccc21
InChIKey: CCBMCVHJBDQDRF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 266.28, ALogP 1.91, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CN1CCc2nc(C#Cc3cccc(F)c3)ccc2C1=O
InChIKey: XMNSDFJQYSFCDF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity against mGlu5 receptor assessed as inhibition of calcium mobilization
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 280.3, ALogP 2.25, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): CC(C)CN1CCc2nc(C#Cc3cccc(F)c3)ccc2C1=O
InChIKey: VOBVCEQBQBJLBI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 322.38, ALogP 3.27, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CCCCN1CCc2nc(C#Cc3cccc(F)c3)ccc2C1=O
InChIKey: PVNRQBJKJOEJTG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 322.38, ALogP 3.42, HBA 2, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCn2cc(CCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: VZDMPXBUIWEQHN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 8.16 nM (pChEMBL 8.09000015258789)
Descriptors: MW 620.84, ALogP 6.04, HBA 8, HBD 0, PSA 58.89, QED 0.17
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCn2cc(CCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: RXIFDJMCJKEING-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 606.82, ALogP 5.65, HBA 8, HBD 0, PSA 58.89, QED 0.19
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCn2cc(CN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: OISSAGDOBVXRAL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 592.79, ALogP 5.61, HBA 8, HBD 0, PSA 58.89, QED 0.21
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCNCCCO)c1-3
InChIKey: LWDPHLQHPIGVKY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 4514 nM (pChEMBL 5.340000152587891)
Descriptors: MW 394.56, ALogP 3.96, HBA 4, HBD 2, PSA 44.73, QED 0.6
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3
InChIKey: SNXPYOZDXRKEER-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.74, ALogP 6.21, HBA 5, HBD 0, PSA 28.18, QED 0.29
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCN(CCCN2CCN(c4ccccc4OC)CC2)S(C)(=O)=O)c1-3
InChIKey: JRVSGBSKZMZOOC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 646.9, ALogP 5.47, HBA 7, HBD 0, PSA 65.56, QED 0.22
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1cccc(OCc2cn(CCCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: OXHFCAMGABAVGJ-XIFFEERXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 606.81, ALogP 6, HBA 8, HBD 0, PSA 58.89, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OCc2cn(CCCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: OXHFCAMGABAVGJ-MGBGTMOVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 9.18 nM (pChEMBL 8.039999961853027)
Descriptors: MW 606.81, ALogP 6, HBA 8, HBD 0, PSA 58.89, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1cccc(OCCCn2cc(CCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: RXIFDJMCJKEING-XIFFEERXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 606.82, ALogP 5.65, HBA 8, HBD 0, PSA 58.89, QED 0.19
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OCCCn2cc(CCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: RXIFDJMCJKEING-MGBGTMOVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 606.82, ALogP 5.65, HBA 8, HBD 0, PSA 58.89, QED 0.19
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3
InChIKey: SNXPYOZDXRKEER-PMERELPUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 525.74, ALogP 6.21, HBA 5, HBD 0, PSA 28.18, QED 0.29
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3
InChIKey: SNXPYOZDXRKEER-SSEXGKCCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 525.74, ALogP 6.21, HBA 5, HBD 0, PSA 28.18, QED 0.29
Compound (SMILES): COc1cc2oc(C)cc(=O)c2c(O)c1OC
InChIKey: PJCFJNHVNWMRPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 236.22, ALogP 1.82, HBA 5, HBD 1, PSA 68.9, QED 0.86
Compound (SMILES): C=CCOc1c(OC)c(OC)cc2oc(C)cc(=O)c12
InChIKey: HSDHFABJOGIQMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 38280 nM (pChEMBL 4.420000076293945)
Descriptors: MW 276.29, ALogP 2.68, HBA 5, HBD 0, PSA 57.9, QED 0.79
Compound (SMILES): COc1cc2oc(C)cc(=O)c2c(OCC=C(C)C)c1OC
InChIKey: LTRLIWRIEXVHDT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 22870 nM (pChEMBL 4.639999866485596)
Descriptors: MW 304.34, ALogP 3.46, HBA 5, HBD 0, PSA 57.9, QED 0.79
Compound (SMILES): COc1cc2oc(C)cc(=O)c2c(O)c1O
InChIKey: PJUGYRBTUWDWFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 19750 nM (pChEMBL 4.699999809265137)
Descriptors: MW 222.2, ALogP 1.52, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): Cc1cc(=O)c2c(O)c(O)c(O)cc2o1
InChIKey: HEVICQKVVHUFCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 14380 nM (pChEMBL 4.840000152587891)
Descriptors: MW 208.17, ALogP 1.22, HBA 5, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): C=CCOc1c(OC)cc2oc(C)cc(=O)c2c1O
InChIKey: DBOGUXGEJXYHPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 26040 nM (pChEMBL 4.579999923706055)
Descriptors: MW 262.26, ALogP 2.38, HBA 5, HBD 1, PSA 68.9, QED 0.86
Compound (SMILES): COc1cc2oc(C)cc(=O)c2c(O)c1OCC=C(C)C
InChIKey: JZYOYHBIFAROBY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 18670 nM (pChEMBL 4.730000019073486)
Descriptors: MW 290.31, ALogP 3.16, HBA 5, HBD 1, PSA 68.9, QED 0.88
Compound (SMILES): C=CCOc1cc2oc(C)cc(=O)c2c(O)c1OCC=C
InChIKey: MOTNQMLZPQLTFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 21570 nM (pChEMBL 4.670000076293945)
Descriptors: MW 288.3, ALogP 2.94, HBA 5, HBD 1, PSA 68.9, QED 0.83
Compound (SMILES): CC(C)=CCOc1cc2oc(C)cc(=O)c2c(O)c1OCC=C(C)C
InChIKey: RDNWTIGPUQYVIH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 17170 nM (pChEMBL 4.760000228881836)
Descriptors: MW 344.41, ALogP 4.5, HBA 5, HBD 1, PSA 68.9, QED 0.78
Compound (SMILES): COc1c(OC)c(O)c2c(=O)cc(C)oc2c1Cl
InChIKey: YYYKMCPSKNHGLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 27180 nM (pChEMBL 4.570000171661377)
Descriptors: MW 270.67, ALogP 2.48, HBA 5, HBD 1, PSA 68.9, QED 0.91
Compound (SMILES): COc1c(OC)c(O)c2c(=O)cc(C)oc2c1Br
InChIKey: PPAFBIBPQDYPCF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 29320 nM (pChEMBL 4.53000020980835)
Descriptors: MW 315.12, ALogP 2.59, HBA 5, HBD 1, PSA 68.9, QED 0.92
Compound (SMILES): [O-][C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RPLSMILMVIUFAQ-DORWBKLESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat small intestinal maltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.3, ALogP -4.22, HBA 6, HBD 5, PSA 124.21, QED 0.32
Compound (SMILES): OC[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: PWHLBCGJJAIRKH-YYPRZBTOSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 225.29, ALogP -2.95, HBA 5, HBD 5, PSA 101.15, QED 0.33
Compound (SMILES): OC[C@@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: PWHLBCGJJAIRKH-WSJIBOKFSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 225.29, ALogP -2.95, HBA 5, HBD 5, PSA 101.15, QED 0.33
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: ATEIRTWZLSRKMU-AEJADQTDSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 315.36, ALogP -4.86, HBA 8, HBD 8, PSA 161.84, QED 0.22
Compound (SMILES): CN(C)C1CCc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc21
InChIKey: DVYGPZVASBLCGL-NYNZDWEWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.03, ALogP 3.65, HBA 5, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): CN(C)C1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21
InChIKey: DBFTVRMJVISJEX-UXMRNZNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.02, ALogP 4.13, HBA 4, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): CN(C)C1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5c(Cl)c[nH]c5c4)C3=O)ccc21
InChIKey: PUHMWCUNFHLRNI-AIBWNMTMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 473, ALogP 3.45, HBA 4, HBD 2, PSA 85.51, QED 0.6
Compound (SMILES): CNC1CCc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc21
InChIKey: QQDDFGWEAHLIJD-HILZNKKTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452, ALogP 3.3, HBA 5, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CNC1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21
InChIKey: KYECAPPDCLIEEJ-WCSIJFPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.99, ALogP 3.78, HBA 4, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): CNC1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5c(Cl)c[nH]c5c4)C3=O)ccc21
InChIKey: VHNINODSIJPIJD-ANYOKISRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 458.97, ALogP 3.11, HBA 4, HBD 3, PSA 94.3, QED 0.55
Compound (SMILES): NC1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21
InChIKey: PWNIBLJUGZKMBS-KEKNWZKVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.97, ALogP 3.52, HBA 4, HBD 2, PSA 92.5, QED 0.63
Compound (SMILES): CN1CCCC1c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: LGHRRVYHXUIPQX-IOVSNWOCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.02, ALogP 4, HBA 5, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CN1CCCC1c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: BWMOSLZAUDDHEQ-NQCNTLBGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.01, ALogP 4.48, HBA 4, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(C2CCCN2)cc1F
InChIKey: UYYZTKNUJJUZCC-QOLRJCJLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.99, ALogP 3.66, HBA 5, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(C2CCCN2)cc1F
InChIKey: OKMBULRSJZKGQF-KEKNWZKVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.98, ALogP 4.14, HBA 4, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc(C2CCCN2)cc1F
InChIKey: ZNPDOYMGSIHJPU-GGYWPGCISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.96, ALogP 3.47, HBA 4, HBD 3, PSA 94.3, QED 0.53
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3cc[nH]c3c2)CCN1c1ccc(C2CCCN2)cc1F
InChIKey: KVUGWAUCDBUBJR-GGYWPGCISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 442.52, ALogP 2.82, HBA 4, HBD 3, PSA 94.3, QED 0.57
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc([C@H]2CCCN2)cc1F
InChIKey: UYYZTKNUJJUZCC-MXDRFRHJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.99, ALogP 3.66, HBA 5, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc([C@@H]2CCCN2)cc1F
InChIKey: UYYZTKNUJJUZCC-BAMWUGHESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.99, ALogP 3.66, HBA 5, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@H]21
InChIKey: CJRZFRLQNHKDCY-ZOWXZIJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]testosterone from Sprague-Dawley rat AR by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 288.35, ALogP 3.07, HBA 4, HBD 2, PSA 75.4, QED 0.51
Compound (SMILES): O=c1[nH]c(C2=Cc3ccccc3OC2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: FRSDBTPRXCYYHF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 342.36, ALogP 3.25, HBA 4, HBD 2, PSA 83.66, QED 0.59
Compound (SMILES): O=c1[nH]c(C2CCc3ccccc3O2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: BKXGOGIYRRUAFL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 344.37, ALogP 3.38, HBA 4, HBD 2, PSA 83.66, QED 0.58
Compound (SMILES): O=c1[nH]c(C2COc3ccccc3C2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: TYLKFPTUXCTUBD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 344.37, ALogP 3.03, HBA 4, HBD 2, PSA 83.66, QED 0.59
Compound (SMILES): COc1cccc2c1CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIKey: IOWQKWNFTIUJRR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 374.4, ALogP 3.04, HBA 5, HBD 2, PSA 92.89, QED 0.57
Compound (SMILES): COc1cccc2c1OCC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)C2
InChIKey: KAULBGZYEKPLDK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 374.4, ALogP 3.04, HBA 5, HBD 2, PSA 92.89, QED 0.57
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIKey: QLPMSDMAJQBZGK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.4, ALogP 3.04, HBA 5, HBD 2, PSA 92.89, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C[C@H](c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIKey: QLPMSDMAJQBZGK-AWEZNQCLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 374.4, ALogP 3.04, HBA 5, HBD 2, PSA 92.89, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIKey: QLPMSDMAJQBZGK-CQSZACIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 374.4, ALogP 3.04, HBA 5, HBD 2, PSA 92.89, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIKey: WAECCZAZEUMNGI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 358.4, ALogP 3.34, HBA 4, HBD 2, PSA 83.66, QED 0.58
Compound (SMILES): O=c1[nH]c(C2COc3ccc(F)cc3C2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: XDELXZOHBBBNOX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 362.36, ALogP 3.17, HBA 4, HBD 2, PSA 83.66, QED 0.57
Compound (SMILES): O=C(c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2)C1CC1
InChIKey: KXGUCPKHXASNFC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.45, ALogP 3.62, HBA 5, HBD 2, PSA 100.73, QED 0.5
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIKey: JJZVWPJYYKDBKS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 458.52, ALogP 2.32, HBA 6, HBD 3, PSA 116, QED 0.41
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIKey: UBJUSORRTPCGKC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 445.48, ALogP 2.41, HBA 6, HBD 3, PSA 121.99, QED 0.39
Compound (SMILES): O=C(NC1CC1)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIKey: VFAIQZQSSKJRCW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 427.46, ALogP 2.92, HBA 5, HBD 3, PSA 112.76, QED 0.46
Compound (SMILES): O=C(NCCc1ccccn1)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIKey: MGKOBHKWIXCCQY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 492.54, ALogP 3.4, HBA 6, HBD 3, PSA 125.65, QED 0.33
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIKey: SXNSCKZCSYIOKW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 500.56, ALogP 2.09, HBA 7, HBD 3, PSA 125.23, QED 0.37
Compound (SMILES): COc1ccccc1OCc1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: CPYMTZDKYMUIKV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 348.36, ALogP 2.9, HBA 5, HBD 2, PSA 92.89, QED 0.58
Compound (SMILES): COc1cccc(OCc2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)c1
InChIKey: BVZXUUQZKMNYTR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 348.36, ALogP 2.9, HBA 5, HBD 2, PSA 92.89, QED 0.58
Compound (SMILES): O=c1[nH]c(C2CC2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: CHAMGSOJYNYFON-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 252.28, ALogP 2.19, HBA 3, HBD 2, PSA 74.43, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CC(c1nc(SCCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2
InChIKey: JEXVNHNEIQQZLW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.59, ALogP 4.4, HBA 7, HBD 1, PSA 76.16, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CC(c1nc(N(C)CCO)c3cc(-c4cn[nH]c4)ccc3n1)CO2
InChIKey: GUPQPEYJXDUSJM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.5, ALogP 3.18, HBA 7, HBD 2, PSA 96.39, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CC(c1nc(N(C)CCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2
InChIKey: MGIFMDYPBYQWCY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 458.57, ALogP 3.75, HBA 7, HBD 1, PSA 79.4, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CC(c1nc(NCc3ccccn3)c3cc(-c4cn[nH]c4)ccc3n1)CO2
InChIKey: RCFJDYWYYZQUTM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.53, ALogP 4.75, HBA 7, HBD 2, PSA 97.84, QED 0.37
Compound (SMILES): CN(C)CCSc1nc(C2COc3ccc(C(=O)NC4CC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: YODMOGHHXNYZIW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.66, ALogP 4.28, HBA 7, HBD 2, PSA 96.03, QED 0.27
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)CC(c1nc(SCCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2
InChIKey: UHWQFBMVMNFZNL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.67, ALogP 3.77, HBA 8, HBD 2, PSA 105.26, QED 0.18
Compound (SMILES): CN(C)CCSc1nc(C2COc3ccc(C(=O)NCCN4CCOCC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: FJBBTKNLUZFOHY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 587.75, ALogP 3.45, HBA 9, HBD 2, PSA 108.5, QED 0.21
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3c(OC)cc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIKey: AQNOBQVBCKZFMA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.43, ALogP 3.05, HBA 6, HBD 2, PSA 102.12, QED 0.54
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3c(F)cc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIKey: OPFIIKDBLOLKPJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 392.39, ALogP 3.18, HBA 5, HBD 2, PSA 92.89, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3c(N(C)CCN(C)C)cc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIKey: PWTYIDPJMNLJKQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 474.57, ALogP 3.04, HBA 7, HBD 2, PSA 99.37, QED 0.42
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3c(OCCN(C)C)cc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIKey: BMDFYXCSYVMATG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.52, ALogP 2.98, HBA 7, HBD 2, PSA 105.36, QED 0.44