lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(F)cc2)CC1
InChIKey: OUKGXVIBVLCUHQ-DNVJHFABSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 459.99, ALogP 3.74, HBA 3, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): O=C(NCCCO)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CCC1
InChIKey: WTBZESIEEBBAGY-HXUWFJFHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.38, ALogP 3.64, HBA 3, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=C(NCCCO)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(F)cc2)CCCC1
InChIKey: BFOCNLAHZCLTJK-OAQYLSRUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.95, ALogP 3.52, HBA 3, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): CC(O)CCNC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
InChIKey: NGTVHCHZVOPQMS-JANGERMGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 423.34, ALogP 3.15, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): CC(CCO)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
InChIKey: BVRSPIJLGRQHSF-JANGERMGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 423.34, ALogP 3.15, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCCC(O)C1
InChIKey: KHPINRRVXGWDQG-XVAXZDLZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 449.38, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CC[C@@H](O)CC1
InChIKey: ADOTWAYEZMWJBX-QHAWAJNXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 449.38, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCCCC1O
InChIKey: CGKHAKNUNHIBMG-NYLDSWQDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 449.38, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: LXOYHIWGZSTGHR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from A2A receptor in rat striatal membrane in presence of A1 receptor agonist N6-cyclopentyladenosine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 4.75, HBA 4, HBD 1, PSA 38.56, QED 0.75
Compound (SMILES): c1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: ITAFYXQWMNSVLS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from A2A receptor in rat striatal membrane in presence of A1 receptor agonist N6-cyclopentyladenosine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 291.4, ALogP 4.75, HBA 3, HBD 1, PSA 29.33, QED 0.75
Compound (SMILES): Clc1ccccc1-c1nc2ccccn2c1NC1CCCCC1
InChIKey: TYQUWPQYYIAVMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as residual enzyme activity at 50 uM after 1 hr by ELISA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 325.84, ALogP 5.4, HBA 3, HBD 1, PSA 29.33, QED 0.7
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: GFEOGPSAFBRRPN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from A2A receptor in rat striatal membrane in presence of A1 receptor agonist N6-cyclopentyladenosine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 325.84, ALogP 5.4, HBA 3, HBD 1, PSA 29.33, QED 0.7
Compound (SMILES): Brc1ccccc1-c1nc2ccccn2c1NC1CCCCC1
InChIKey: HKNQVZIXCCPODD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Enzyme Inhibition Assay: The assay is based on a sandwich-ELISA protocol employing the ROCHE colorimetric reverse transcriptase kit (cat # 1468120910).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.29, ALogP 5.51, HBA 3, HBD 1, PSA 29.33, QED 0.66
Compound (SMILES): Brc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: BPHJEUFBPLLOQZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from A2A receptor in rat striatal membrane in presence of A1 receptor agonist N6-cyclopentyladenosine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 370.29, ALogP 5.51, HBA 3, HBD 1, PSA 29.33, QED 0.66
Compound (SMILES): Fc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: OALGUOIZZBKEAG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from A2A receptor in rat striatal membrane in presence of A1 receptor agonist N6-cyclopentyladenosine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.39, ALogP 4.89, HBA 3, HBD 1, PSA 29.33, QED 0.75
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@@H]4CN4CCCC4)cc3OC(F)(F)F)nc1-2
InChIKey: WZZWJWWPQJVGAJ-HHHXNRCGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 716.81, ALogP 6.7, HBA 9, HBD 2, PSA 117.51, QED 0.19
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3OC)nc1-2
InChIKey: LTKUHPWNVCRTSA-NDEPHWFRSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 662.84, ALogP 5.81, HBA 9, HBD 2, PSA 117.51, QED 0.22
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3OC(F)(F)F)nc1-2
InChIKey: WZZWJWWPQJVGAJ-MHZLTWQESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 716.81, ALogP 6.7, HBA 9, HBD 2, PSA 117.51, QED 0.19
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC)nc1-2
InChIKey: COJCXGYVLBGQIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 636.8, ALogP 5.27, HBA 9, HBD 2, PSA 117.51, QED 0.26
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: MWTWLPODPMOIIN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 690.77, ALogP 6.16, HBA 9, HBD 2, PSA 117.51, QED 0.21
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3OC)nc1-2
InChIKey: JRZGFHZNTXYGPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.77, ALogP 4.88, HBA 9, HBD 2, PSA 117.51, QED 0.29
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: LTJCDVIZSPUSDR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.74, ALogP 5.77, HBA 9, HBD 2, PSA 117.51, QED 0.24
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Oc2cc(O)ccc21
InChIKey: MKRZQRDYRUVFAW-RZNTYIFUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: CCNPKTIRRDCKKP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from A2A receptor in rat striatal membrane in presence of A1 receptor agonist N6-cyclopentyladenosine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 359.39, ALogP 5.76, HBA 3, HBD 1, PSA 29.33, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: PWIHSXHFHAQESQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from A2A receptor in rat striatal membrane in presence of A1 receptor agonist N6-cyclopentyladenosine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 336.4, ALogP 4.65, HBA 5, HBD 1, PSA 72.47, QED 0.56
Compound (SMILES): Oc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: ZVBYBFPFWWXBNP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from A2A receptor in rat striatal membrane in presence of A1 receptor agonist N6-cyclopentyladenosine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 307.4, ALogP 4.45, HBA 4, HBD 2, PSA 49.56, QED 0.75
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2NC2CCCCC2)c(Cl)c1
InChIKey: XGLMOLBNKIOPPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Enzyme Inhibition Assay: The assay is based on a sandwich-ELISA protocol employing the ROCHE colorimetric reverse transcriptase kit (cat # 1468120910).
Measurement: IC50 = 21760 nM (pChEMBL 4.659999847412109)
Descriptors: MW 360.29, ALogP 6.05, HBA 3, HBD 1, PSA 29.33, QED 0.62
Compound (SMILES): Cc1cccn2c(NC3CCCCC3)c(-c3ccccc3Cl)nc12
InChIKey: PMWDLNCFEZIUTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as residual enzyme activity at 50 uM after 1 hr by ELISA
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 339.87, ALogP 5.71, HBA 3, HBD 1, PSA 29.33, QED 0.66
Compound (SMILES): Cc1ccc2nc(-c3ccccc3Cl)c(NC3CCCCC3)n2c1
InChIKey: JRBNUVSXZYILRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as residual enzyme activity at 50 uM after 1 hr by ELISA
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 339.87, ALogP 5.71, HBA 3, HBD 1, PSA 29.33, QED 0.66
Compound (SMILES): Cc1cccc2nc(-c3ccccc3Cl)c(NC3CCCCC3)n12
InChIKey: FKSAWGDCELGVTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as residual enzyme activity at 50 uM after 1 hr by ELISA
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 339.87, ALogP 5.71, HBA 3, HBD 1, PSA 29.33, QED 0.66
Compound (SMILES): N#Cc1ccc2nc(-c3ccccc3Cl)c(NC3CCCCC3)n2c1
InChIKey: HOKOJWCQXBUVRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as residual enzyme activity at 50 uM after 1 hr by ELISA
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 350.85, ALogP 5.27, HBA 4, HBD 1, PSA 53.12, QED 0.7
Compound (SMILES): N#Cc1cccc2nc(-c3ccccc3Cl)c(NC3CCCCC3)n12
InChIKey: FGUOGNNOSTZAQY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as residual enzyme activity at 50 uM after 1 hr by ELISA
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 350.85, ALogP 5.27, HBA 4, HBD 1, PSA 53.12, QED 0.7
Compound (SMILES): Fc1ccc2nc(-c3ccccc3Cl)c(NC3CCCCC3)n2c1
InChIKey: DLKJOGSCPKQKTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as residual enzyme activity at 50 uM after 1 hr by ELISA
Measurement: IC50 = 11280 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.83, ALogP 5.54, HBA 3, HBD 1, PSA 29.33, QED 0.68
Compound (SMILES): Clc1ccc2nc(-c3ccccc3Cl)c(NC3CCCCC3)n2c1
InChIKey: NFRHKABAUBODFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as residual enzyme activity at 50 uM after 1 hr by ELISA
Measurement: IC50 = 14470 nM (pChEMBL 4.840000152587891)
Descriptors: MW 360.29, ALogP 6.05, HBA 3, HBD 1, PSA 29.33, QED 0.62
Compound (SMILES): Clc1ccccc1-c1nc2cccc(Cl)n2c1NC1CCCCC1
InChIKey: XUECNPMGWKYTOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as residual enzyme activity at 50 uM after 1 hr by ELISA
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 360.29, ALogP 6.05, HBA 3, HBD 1, PSA 29.33, QED 0.58
Compound (SMILES): Clc1ccccc1-c1nc2ccc(Br)cn2c1NC1CCCCC1
InChIKey: LANSRWKIIZMCHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as residual enzyme activity at 50 uM after 1 hr by ELISA
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 404.74, ALogP 6.16, HBA 3, HBD 1, PSA 29.33, QED 0.57
Compound (SMILES): Clc1ccccc1-c1nc2cccc(Br)n2c1NC1CCCCC1
InChIKey: RTYYJLSJCNMVCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as residual enzyme activity at 50 uM after 1 hr by ELISA
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 404.74, ALogP 6.16, HBA 3, HBD 1, PSA 29.33, QED 0.53
Compound (SMILES): Cc1c(Br)ccc2nc(-c3ccccc3Cl)c(NC3CCCCC3)n12
InChIKey: CCDUMZTZNYRGFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as residual enzyme activity at 50 uM after 1 hr by ELISA
Measurement: IC50 = 18890 nM (pChEMBL 4.71999979019165)
Descriptors: MW 418.77, ALogP 6.47, HBA 3, HBD 1, PSA 29.33, QED 0.53
Compound (SMILES): Clc1ccccc1-c1nc2ccc3ccccc3n2c1NC1CCCCC1
InChIKey: QBTLDKWTOFPULZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as residual enzyme activity at 50 uM after 1 hr by ELISA
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 375.9, ALogP 6.55, HBA 3, HBD 1, PSA 29.33, QED 0.44
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)c2ccc(OC)cc2)C(C)C)C(C)C)ccc1OC
InChIKey: PWPYXTYPSXOSFB-BBXFGWPUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 671.92, ALogP 5.25, HBA 8, HBD 4, PSA 141.37, QED 0.12
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)Cc2ccccc2)C(C)C)C(C)C)ccc1OC
InChIKey: DXQYZWIHQMCPAO-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 655.92, ALogP 5.17, HBA 7, HBD 4, PSA 132.14, QED 0.13
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNS(C)(=O)=O)C(C)C)C(C)C)ccc1OC
InChIKey: NZHJYVJKESYWMU-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 615.88, ALogP 3.36, HBA 8, HBD 4, PSA 149.21, QED 0.15
Compound (SMILES): CCS(=O)(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
InChIKey: RLOYRCWTXSFIAJ-LJWNLINESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 629.91, ALogP 3.75, HBA 8, HBD 4, PSA 149.21, QED 0.14
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)N(C)C)C(C)C)C(C)C)ccc1OC
InChIKey: ZHDGDUQIESDKRN-LJWNLINESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 608.87, ALogP 4.08, HBA 7, HBD 4, PSA 135.38, QED 0.16
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNS(N)(=O)=O)C(C)C)C(C)C)ccc1OC
InChIKey: JLADSIQXLUGPJM-CQJMVLFOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 616.87, ALogP 2.6, HBA 8, HBD 5, PSA 175.23, QED 0.13
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CN)C(C)C)C(C)C)ccc1OC
InChIKey: AVFVHEZORFHJLW-CQJMVLFOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 537.79, ALogP 3.77, HBA 7, HBD 4, PSA 129.06, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2ccnn2)C(C)C)C(C)C)ccc1OC
InChIKey: PVITWYQMLYZTLI-LJWNLINESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 589.82, ALogP 4.1, HBA 9, HBD 3, PSA 133.75, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(N)c4)n[nH]3)cc2)CC1
InChIKey: FGVKFVXORZWYDJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.46, ALogP 2.66, HBA 5, HBD 3, PSA 90.28, QED 0.61
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(C(F)(F)F)cc1
InChIKey: HGVOWSBUFUYTBO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.48, ALogP 5.15, HBA 4, HBD 3, PSA 103.95, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1cccc(C(F)(F)F)c1
InChIKey: JUAYSOPAKGFETC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.48, ALogP 5.15, HBA 4, HBD 3, PSA 103.95, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)n[nH]3)cc2)CC1
InChIKey: RRKKHABFIOHAOI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 516.63, ALogP 3.88, HBA 6, HBD 3, PSA 110.43, QED 0.34
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nnc(CCc2ccccc2)o1
InChIKey: MMKVQZUTVYGOFV-QHCPKHFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS4 by fluorimetric assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 455.51, ALogP 4.86, HBA 5, HBD 2, PSA 105.32, QED 0.35
Compound (SMILES): COc1cc(Cc2nnc([C@H](CCC(=O)O)NC(=O)c3ccc(-c4ccccc4)cc3)o2)cc(OC)c1OC
InChIKey: IBEWQYJGVWEYQH-QFIPXVFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS4 by fluorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 531.57, ALogP 4.69, HBA 8, HBD 2, PSA 133.01, QED 0.27
Compound (SMILES): COc1ccc(CCc2nnc([C@H](CCC(=O)O)NC(=O)c3ccc(-c4ccccc4)cc3)o2)cc1
InChIKey: SFNUBYCWDXOCLE-DEOSSOPVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS4 by fluorimetric assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 485.54, ALogP 4.87, HBA 6, HBD 2, PSA 114.55, QED 0.31
Compound (SMILES): COc1cc(CCc2nnc([C@H](CCC(=O)O)NC(=O)c3ccc(-c4ccccc4)cc3)o2)cc(OC)c1OC
InChIKey: VNLNZIUPYWKAOW-QHCPKHFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS4 by fluorimetric assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 545.59, ALogP 4.88, HBA 8, HBD 2, PSA 133.01, QED 0.24
Compound (SMILES): CCOC(=O)Nc1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1
InChIKey: MGXUERPTWMNHCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.48, ALogP 4.89, HBA 7, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: JEEFQVVXVXIPDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 564.62, ALogP 5.55, HBA 8, HBD 2, PSA 100.86, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)O)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: KIMDKFOBPWJXPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.41, ALogP 4.02, HBA 6, HBD 2, PSA 96.59, QED 0.5
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: KDDUFGPOOAOANO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.43, ALogP 3.42, HBA 6, HBD 2, PSA 102.38, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1
InChIKey: AQIOJZLQOCMJRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 399.45, ALogP 3.68, HBA 6, HBD 2, PSA 88.39, QED 0.5
Compound (SMILES): CCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1
InChIKey: ORZYFWITKZPZBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.48, ALogP 4.07, HBA 6, HBD 2, PSA 88.39, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NC(C)C)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: BGNGNUWRDIBRIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 427.51, ALogP 4.46, HBA 6, HBD 2, PSA 88.39, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: PUPIGQPOXQQOPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.47, ALogP 4.56, HBA 8, HBD 2, PSA 114.42, QED 0.36
Compound (SMILES): COC(=O)NC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1
InChIKey: HRAZLOGCIRTTGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.46, ALogP 3.82, HBA 8, HBD 2, PSA 114.69, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: BUTIZIRVRGFZDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 564.62, ALogP 5.55, HBA 8, HBD 2, PSA 100.86, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)NCCO)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: UGDZPWQACLGKIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 429.48, ALogP 3.04, HBA 7, HBD 3, PSA 108.62, QED 0.39
Compound (SMILES): COCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1
InChIKey: QVYXWTTUVCYNCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 443.51, ALogP 3.7, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(CO)c(C)c12
InChIKey: HTCJRVQQXWRCEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.47, HBA 6, HBD 3, PSA 91.55, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C=O)c(C)c12
InChIKey: CAFQATSBJBIOCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 349.39, ALogP 2.79, HBA 6, HBD 2, PSA 88.39, QED 0.69
Compound (SMILES): CCCC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIKey: RBGBGZZQGUGVDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 391.48, ALogP 3.96, HBA 6, HBD 2, PSA 88.39, QED 0.6
Compound (SMILES): CC#CC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIKey: SGRHGLOIUFUQPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.44, ALogP 3.19, HBA 6, HBD 2, PSA 88.39, QED 0.4
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4C)c(C)c23)c1
InChIKey: SHPSZWSQPAVFFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.48, ALogP 3.99, HBA 6, HBD 2, PSA 88.39, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4OC)c(C)c23)c1
InChIKey: JKJOBUYOPYVAEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 429.48, ALogP 3.69, HBA 7, HBD 2, PSA 97.62, QED 0.45
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4cccc(OC)c4)c(C)c23)c1
InChIKey: TXPVTGLOMUSWOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.48, ALogP 3.69, HBA 7, HBD 2, PSA 97.62, QED 0.45
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4cccc(F)c4)c(C)c23)c1
InChIKey: IJDJUWMVHGHDLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 417.44, ALogP 3.82, HBA 6, HBD 2, PSA 88.39, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccc(F)cc4)c(C)c23)c1
InChIKey: FRJDUOUUAITKDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 417.44, ALogP 3.82, HBA 6, HBD 2, PSA 88.39, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccc5c(c4)OCO5)c(C)c23)c1
InChIKey: ZZUQPSUYBUDXHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 443.46, ALogP 3.41, HBA 8, HBD 2, PSA 106.85, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4cccc(C)n4)c(C)c23)c1
InChIKey: YBKNWUBREYVZFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 414.47, ALogP 3.38, HBA 7, HBD 2, PSA 101.28, QED 0.49
Compound (SMILES): Cc1cccc(C(=O)c2cn3ncnc(Nc4cc(C(=O)NC5CC5)ccc4C)c3c2C)n1
InChIKey: KVFHAVXQLSFJDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.51, ALogP 3.92, HBA 7, HBD 2, PSA 101.28, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccn3)c(C)c12
InChIKey: NJXNBUDANDQGAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.48, ALogP 3.61, HBA 7, HBD 2, PSA 101.28, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3cccnc3)c(C)c12
InChIKey: MNOFCPKFZHICIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.48, ALogP 3.61, HBA 7, HBD 2, PSA 101.28, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NS(=O)(=O)c5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: TWLIQGHEQROHMD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 516.63, ALogP 3.88, HBA 6, HBD 3, PSA 110.43, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4)n[nH]3)cc2)CC1
InChIKey: ZOTXBRHWIDKKFO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 551.07, ALogP 4.54, HBA 6, HBD 3, PSA 110.43, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccc(Cl)cc5)c4)n[nH]3)cc2)CC1
InChIKey: KYVGWYPQEYQEBJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.07, ALogP 4.54, HBA 6, HBD 3, PSA 110.43, QED 0.31
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)c2)c1
InChIKey: JWZRVKDTKFYYDV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 530.65, ALogP 4.19, HBA 6, HBD 3, PSA 110.43, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)c2)cc1
InChIKey: VVCHAUHKIVIULZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.65, ALogP 4.19, HBA 6, HBD 3, PSA 110.43, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)c2)cc1
InChIKey: FGVXLCXWOUOYDG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.65, ALogP 3.89, HBA 7, HBD 3, PSA 119.66, QED 0.31
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: SZOHDKHNBGVOTF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.58, ALogP 2.84, HBA 6, HBD 3, PSA 110.43, QED 0.49
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: PNQKUBCEFGAMEO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 482.61, ALogP 3.23, HBA 6, HBD 3, PSA 110.43, QED 0.45
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: MJESZWYCAZTPRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.61, ALogP 3.23, HBA 6, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): CN1CCN(c2cccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)n[nH]3)c2)CC1
InChIKey: YEWDZQBQOJUCOS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 516.63, ALogP 3.88, HBA 6, HBD 3, PSA 110.43, QED 0.34
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1cccc(N2CCOCC2)c1
InChIKey: GEYPTNPRIORDBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.58, ALogP 3.97, HBA 6, HBD 3, PSA 116.42, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(N2CCOCC2)cc1
InChIKey: KLFGEFWUMJCZNH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 503.58, ALogP 3.97, HBA 6, HBD 3, PSA 116.42, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(OCCN2CCCC2)cc1
InChIKey: FQXJVZZKZWSHEQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 531.64, ALogP 4.6, HBA 6, HBD 3, PSA 116.42, QED 0.28
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(OCCN2CCOCC2)cc1
InChIKey: SCXJWIMTVIDIFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.64, ALogP 3.84, HBA 7, HBD 3, PSA 125.65, QED 0.28
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(CN2CCOCC2)cc1
InChIKey: PTGDNBWLPMBSTB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 517.61, ALogP 3.96, HBA 6, HBD 3, PSA 116.42, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NC(=O)c5ccccc5)c4)n[nH]3)cc2)CC1
InChIKey: JDFMMOBOMJLFPH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 480.57, ALogP 4.33, HBA 5, HBD 3, PSA 93.36, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NC(=O)Nc5ccccc5)c4)n[nH]3)cc2)CC1
InChIKey: PLNNYCJZUULCTJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.59, ALogP 4.72, HBA 5, HBD 4, PSA 105.39, QED 0.31
Compound (SMILES): Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: QWLOMYFDXCOOFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 504.62, ALogP 3.47, HBA 8, HBD 3, PSA 119.14, QED 0.35
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(-c3cc(Nc4cc(N5CCN(C)CC5)nc(C)n4)[nH]n3)c2)c1
InChIKey: ZEFQETLZQIQBNG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 518.65, ALogP 3.78, HBA 8, HBD 3, PSA 119.14, QED 0.34
Compound (SMILES): CCCCS(=O)(=O)Nc1cccc(-c2cc(Nc3cc(N4CCN(C)CC4)nc(C)n3)[nH]n2)c1
InChIKey: WBYNEGUTLZQEPR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 484.63, ALogP 3.21, HBA 8, HBD 3, PSA 119.14, QED 0.42
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(O)cc1)C2=O
InChIKey: MFVPNDADRDUDMC-NVNXTCNLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 3.02, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: NYJHNOWKRFWJRW-UUASQNMZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: XKXQWYYDHMYBIX-RKQHYHRCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.4, ALogP -2.14, HBA 11, HBD 2, PSA 186.62, QED 0.33
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: XKXQWYYDHMYBIX-MBJXGIAVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 8637 nM (pChEMBL 5.059999942779541)
Descriptors: MW 426.4, ALogP -2.14, HBA 11, HBD 2, PSA 186.62, QED 0.33
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(N)(=O)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: XKXQWYYDHMYBIX-PEBLQZBPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 9703 nM (pChEMBL 5.010000228881836)
Descriptors: MW 426.4, ALogP -2.14, HBA 11, HBD 2, PSA 186.62, QED 0.33
Compound (SMILES): CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](NS(N)(=O)=O)O[C@H](C)[C@H]1OC(C)=O
InChIKey: JFIRXDUJACLDQX-FSVXGXJESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 368.36, ALogP -1.68, HBA 9, HBD 2, PSA 160.32, QED 0.43
Compound (SMILES): NS(=O)(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: PZKYCVXHAFETAH-VFUOTHLCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 258.25, ALogP -4.42, HBA 7, HBD 6, PSA 162.34, QED 0.3