lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: PHPOYRSDMVAPJM-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 513.99, ALogP 3.92, HBA 9, HBD 0, PSA 103.43, QED 0.34
Compound (SMILES): C=CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: HHATUHUHHIRCFI-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 526, ALogP 4.08, HBA 9, HBD 0, PSA 103.43, QED 0.3
Compound (SMILES): CC#CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: UJDBRHPQSJFJTH-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 538.01, ALogP 3.92, HBA 9, HBD 0, PSA 103.43, QED 0.31
Compound (SMILES): Cn1cc(C#N)cc1-c1c2c(=O)n(C3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: BELQGGIEJIDIMD-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 526, ALogP 4.23, HBA 9, HBD 0, PSA 103.43, QED 0.33
Compound (SMILES): Cn1cc(C#N)cc1-c1c2c(=O)n(CCO)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: LNCMUDVKXPYNMJ-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 529.99, ALogP 2.89, HBA 10, HBD 1, PSA 123.66, QED 0.35
Compound (SMILES): Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCn3cccn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: JDFCHJMHDUXPBC-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 604.07, ALogP 3.8, HBA 11, HBD 0, PSA 121.25, QED 0.26
Compound (SMILES): C#CC(C)n1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: JQGWTINLHOMPOB-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 538.01, ALogP 4.09, HBA 9, HBD 0, PSA 103.43, QED 0.3
Compound (SMILES): CC(C)n1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: RPQJSCCEFMWOAL-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 528.02, ALogP 4.48, HBA 9, HBD 0, PSA 103.43, QED 0.32
Compound (SMILES): Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCn3ccnc3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: LAGVDRUAIRVUSK-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 604.07, ALogP 3.8, HBA 11, HBD 0, PSA 121.25, QED 0.26
Compound (SMILES): Cn1cc(C#N)cc1-c1c2c(=O)n(CCn3cccn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: NUYMQSFJAFRISU-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 580.05, ALogP 3.79, HBA 11, HBD 0, PSA 121.25, QED 0.27
Compound (SMILES): Cc1ccccc1-c1c(-c2ccc(OCCN3CCCC3)cc2)[nH]c2ncnc(NC[C@@H]3CCCO3)c12
InChIKey: ZYYFHBOZYXOLIQ-DEOSSOPVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.64, ALogP 5.67, HBA 6, HBD 2, PSA 75.3, QED 0.31
Compound (SMILES): Fc1ccccc1-c1c(-c2ccc(OCCN3CCCC3)cc2)[nH]c2ncnc(NC[C@@H]3CCCO3)c12
InChIKey: OHODOVUZCVKHQS-QFIPXVFZSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.61, ALogP 5.5, HBA 6, HBD 2, PSA 75.3, QED 0.32
Compound (SMILES): CN(C)CCOc1ccc(-c2[nH]c3ncnc(NCC4SCCS4)c3c2-c2ccccc2)cc1
InChIKey: RHDMCDPPAAUUMD-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 491.69, ALogP 5.45, HBA 7, HBD 2, PSA 66.07, QED 0.32
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NCC4SCCS4)c3c2-c2ccccc2)cc1
InChIKey: IHWDTUMEQRTNBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK using peptide poly[Glu:Tyr] (4:1) substrate by 33P Hotspot assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 492.67, ALogP 5.72, HBA 8, HBD 1, PSA 63.42, QED 0.32
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC4SCCS4)c23)cc1
InChIKey: ZJLXSIPWULUCRJ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by cellular mechanistic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.72, ALogP 5.98, HBA 7, HBD 2, PSA 66.07, QED 0.28
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NCC4CCCS4)c3c2-c2ccccc2)cc1
InChIKey: BZMLKWKLFHIRRE-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.63, ALogP 5.8, HBA 7, HBD 1, PSA 63.42, QED 0.33
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NCC4OCCO4)c3c2-c2ccccc2)cc1
InChIKey: RBMXXAYEOZTELQ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.53, ALogP 4.28, HBA 8, HBD 1, PSA 81.88, QED 0.4
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NC[C@@H]4CCCCS4)c3c2-c2ccccc2)cc1
InChIKey: ZUJAJGNSLCYVFZ-QHCPKHFHSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 488.66, ALogP 6.19, HBA 7, HBD 1, PSA 63.42, QED 0.3
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NCC4SCCCS4)c3c2-c2ccccc2)cc1
InChIKey: SIVPBZNKCSZTPW-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.7, ALogP 6.11, HBA 8, HBD 1, PSA 63.42, QED 0.29
Compound (SMILES): CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CC[C@H]4O)c3c2-c2ccccc2)cc1
InChIKey: KETKNUMQXCOGMK-RBBKRZOGSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.58, ALogP 4.42, HBA 6, HBD 3, PSA 86.3, QED 0.35
Compound (SMILES): CO[C@@H]1CC[C@H]1CNc1ncnc2[nH]c(-c3ccc(OCCN(C)C)cc3)c(-c3ccccc3)c12
InChIKey: IZQHOXWWRDCUSH-JTHBVZDNSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.61, ALogP 5.07, HBA 6, HBD 2, PSA 75.3, QED 0.34
Compound (SMILES): CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@H]4CCC[C@H]4O)c3c2-c2ccccc2)cc1
InChIKey: NZNPFJXXZSFJKB-FYYLOGMGSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.61, ALogP 4.81, HBA 6, HBD 3, PSA 86.3, QED 0.32
Compound (SMILES): CO[C@@H]1CCC[C@@H]1CNc1ncnc2[nH]c(-c3ccc(OCCN(C)C)cc3)c(-c3ccccc3)c12
InChIKey: KKSRNTGKGARSOI-ISKFKSNPSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.63, ALogP 5.46, HBA 6, HBD 2, PSA 75.3, QED 0.31
Compound (SMILES): CO[C@@H]1CCC[C@H]1CNc1ncnc2[nH]c(-c3ccc(OCCN(C)C)cc3)c(-c3ccccc3)c12
InChIKey: KKSRNTGKGARSOI-LADGPHEKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.63, ALogP 5.46, HBA 6, HBD 2, PSA 75.3, QED 0.31
Compound (SMILES): c1ccc(-c2sc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: UCKQNNIWWBGUGY-SFHVURJKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.51, ALogP 5.62, HBA 5, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): c1ccc(-c2nc3ncnc(NC[C@@H]4CCCO4)c3n2-c2ccccc2)cc1
InChIKey: MUEGQYXBUWHEQT-SFHVURJKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 371.44, ALogP 4.07, HBA 6, HBD 1, PSA 64.86, QED 0.57
Compound (SMILES): c1ccc(-c2nc3ncnc(NC[C@@H]4CCCO4)n3c2-c2ccccc2)cc1
InChIKey: OONQPCXWKDRGOQ-SFHVURJKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 371.44, ALogP 4.05, HBA 6, HBD 1, PSA 64.34, QED 0.57
Compound (SMILES): CO[C@H]1O[C@H](CNC(=O)CN(C(C)=O)c2ccccc2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: SAMIEQLYLCXWCE-NKQCBACJSA-K
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to VEGF by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 608.58, ALogP -1.91, HBA 13, HBD 4, PSA 258.67, QED 0.19
Compound (SMILES): CO[C@H]1O[C@H](CNC(=O)CN(Cc2ccccc2)C(C)=O)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: BTDWMHVCBHJHKY-PDDKEAAOSA-K
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to VEGF by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 622.61, ALogP -1.91, HBA 13, HBD 4, PSA 258.67, QED 0.17
Compound (SMILES): CO[C@H]1O[C@H](CNC(=O)CNC(=O)Cc2cccc(Cl)c2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: SOELMXQXNJUEDK-AFFHVSIGSA-K
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 643.02, ALogP -1.95, HBA 13, HBD 5, PSA 267.46, QED 0.15
Compound (SMILES): CO[C@H]1O[C@H](CNC(=O)CN(CCOS(=O)(=O)[O-])C(C)=O)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: YJXHWJUQYMGXSB-NVZCUGOPSA-J
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 656.6, ALogP -4.29, HBA 16, HBD 5, PSA 322.27, QED 0.1
Compound (SMILES): CCN(CC(=O)NC[C@H]1O[C@H](OC)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCCc1ccccc1.[Na+].[Na+].[Na+]
InChIKey: XGVOXKUQVKKCRP-IJRDKSACSA-K
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to VEGF by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 664.69, ALogP -1.09, HBA 13, HBD 4, PSA 258.67, QED 0.15
Compound (SMILES): CC(=O)N(CC(=O)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])c1ccccc1.[Na+].[Na+].[Na+].[Na+]
InChIKey: NBDFUKNOYZTJDM-QRFDGWPWSA-J
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 718.67, ALogP -2.72, HBA 16, HBD 5, PSA 322.27, QED 0.09
Compound (SMILES): CC(=O)N(CC(=O)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])Cc1ccccc1.[Na+].[Na+].[Na+].[Na+]
InChIKey: UJZYEGYTAQEUFO-YZSCBSLTSA-J
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 732.7, ALogP -2.72, HBA 16, HBD 5, PSA 322.27, QED 0.08
Compound (SMILES): CC(=O)N(CCc1ccccc1)CC(=O)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: DQNRVUIZGJEXNW-PRCKMTIZSA-J
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 746.72, ALogP -2.68, HBA 16, HBD 5, PSA 322.27, QED 0.08
Compound (SMILES): O=C(CNC(=O)Cc1cccc(Cl)c1)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: AUCRSVJZVCFSNL-YOOAKAASSA-J
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to VEGF by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 753.11, ALogP -2.76, HBA 16, HBD 6, PSA 331.06, QED 0.07
Compound (SMILES): CCN(CC(=O)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BZUAFBNQVRCTLQ-DIIBWTQTSA-I
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 728.66, ALogP -4.06, HBA 17, HBD 6, PSA 359.57, QED 0.05
Compound (SMILES): CCN(CC(=O)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YSDOFBBEAYKWOA-UNUHPMSBSA-I
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 756.71, ALogP -3.28, HBA 17, HBD 6, PSA 359.57, QED 0.05
Compound (SMILES): CCN(CC(=O)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YFPPRLZLAHARKL-AVZUXSATSA-I
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 878.9, ALogP -1.98, HBA 19, HBD 6, PSA 385.87, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NN2C(=O)CSC2c2ccccc2)cc1
InChIKey: LMWPQPVQIFNCPV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay
Measurement: IC50 = 96400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 349.44, ALogP 1.94, HBA 5, HBD 2, PSA 92.5, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(NN2C(=O)CSC2c2ccc(Cl)cc2)cc1
InChIKey: MDPPXDRCGARZBD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 383.88, ALogP 2.59, HBA 5, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NN2C(=O)CSC2c2ccc(F)cc2)cc1
InChIKey: BSVYAVGKELKMSW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 367.43, ALogP 2.07, HBA 5, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): Cc1ccc(C2SCC(=O)N2Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QMKYHZIVDAMYDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay
Measurement: IC50 = 85500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 363.46, ALogP 2.24, HBA 5, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NN2C(=O)CSC2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: ILOGYBHIWAHFOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 417.43, ALogP 2.95, HBA 5, HBD 2, PSA 92.5, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(NN2C(=O)CSC2c2ccccc2)cc1
InChIKey: PJKOOUPYJZGOQE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 348.45, ALogP 2.69, HBA 5, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CS(=O)(=O)c1ccc(NN2C(=O)CSC2c2ccc(Cl)cc2)cc1
InChIKey: SKLPCDNEGGEYIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 382.89, ALogP 3.34, HBA 5, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CS(=O)(=O)c1ccc(NN2C(=O)CSC2c2ccc(F)cc2)cc1
InChIKey: XYOHSAWSBRCVQI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 366.44, ALogP 2.83, HBA 5, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(C2SCC(=O)N2Nc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: RHYIWAFPYAGSFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 362.48, ALogP 3, HBA 5, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CS(=O)(=O)c1ccc(NN2C(=O)CSC2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: MLWJETUPDUDOTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay
Measurement: IC50 = 61100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 416.45, ALogP 3.71, HBA 5, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccccc3)sc2-c2ccc3ncnn3c2)n1
InChIKey: GSCVYTUEFYPEHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 398.5, ALogP 4.84, HBA 7, HBD 1, PSA 68, QED 0.46
Compound (SMILES): Cc1cccc(-c2nc(NCc3cccc(F)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: XETRNBBNUVDOJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.49, ALogP 4.97, HBA 7, HBD 1, PSA 68, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc(NCc3cccc(Cl)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: RNKGUQCZUZXJAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 432.94, ALogP 5.49, HBA 7, HBD 1, PSA 68, QED 0.4
Compound (SMILES): Cc1cccc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)c1
InChIKey: DSKSACIENVKOMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 412.52, ALogP 5.14, HBA 7, HBD 1, PSA 68, QED 0.43
Compound (SMILES): COc1cccc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)c1
InChIKey: ZJHPTJJPYYJHCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.52, ALogP 4.84, HBA 8, HBD 1, PSA 77.23, QED 0.42
Compound (SMILES): Cc1cccc(-c2nc(NCc3cccc(OC(F)(F)F)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: KXQAYIADFSNSAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 482.49, ALogP 5.73, HBA 8, HBD 1, PSA 77.23, QED 0.33
Compound (SMILES): Cc1cccc(-c2nc(NCc3cccc(C#N)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: CBDNDJPIMQLOAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 423.51, ALogP 4.71, HBA 8, HBD 1, PSA 91.79, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccc(F)cc3)sc2-c2ccc3ncnn3c2)n1
InChIKey: PNNHSDGMXFKVRN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 416.49, ALogP 4.97, HBA 7, HBD 1, PSA 68, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccc(Cl)cc3)sc2-c2ccc3ncnn3c2)n1
InChIKey: NVUCXTBAGHPGKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.94, ALogP 5.49, HBA 7, HBD 1, PSA 68, QED 0.4
Compound (SMILES): Cc1ccc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)cc1
InChIKey: ZIFZTQMNCSFVKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.52, ALogP 5.14, HBA 7, HBD 1, PSA 68, QED 0.43
Compound (SMILES): COc1ccc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)cc1
InChIKey: IJHZZNGTHXCEFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.52, ALogP 4.84, HBA 8, HBD 1, PSA 77.23, QED 0.42
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccc(OC(F)(F)F)cc3)sc2-c2ccc3ncnn3c2)n1
InChIKey: CPYLRRTWXCUAOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.49, ALogP 5.73, HBA 8, HBD 1, PSA 77.23, QED 0.33
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccc(C#N)cc3)sc2-c2ccc3ncnn3c2)n1
InChIKey: PRPWREAEINLLOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.51, ALogP 4.71, HBA 8, HBD 1, PSA 91.79, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccccc3F)sc2-c2ccc3ncnn3c2)n1
InChIKey: JQZGDZPOTURSKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 4.97, HBA 7, HBD 1, PSA 68, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccccc3Cl)sc2-c2ccc3ncnn3c2)n1
InChIKey: YTBQDRNYIQRKTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 432.94, ALogP 5.49, HBA 7, HBD 1, PSA 68, QED 0.4
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccccc3C)sc2-c2ccc3ncnn3c2)n1
InChIKey: OXVQEZJDLGHTQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.52, ALogP 5.14, HBA 7, HBD 1, PSA 68, QED 0.43
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccccc3OC(F)(F)F)sc2-c2ccc3ncnn3c2)n1
InChIKey: AIQDEVOVNXQXKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.49, ALogP 5.73, HBA 8, HBD 1, PSA 77.23, QED 0.33
Compound (SMILES): Cc1cccc(-c2nc(NCc3cccc(F)c3F)sc2-c2ccc3ncnn3c2)n1
InChIKey: NLIQPLLQHGVUIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 434.48, ALogP 5.11, HBA 7, HBD 1, PSA 68, QED 0.42
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccc(F)c(F)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: VXRUZPWNIPZAQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 434.48, ALogP 5.11, HBA 7, HBD 1, PSA 68, QED 0.42
Compound (SMILES): Cc1cccc(-c2nc(NCc3cc(F)cc(F)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: VBECRVQGKLDJIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 434.48, ALogP 5.11, HBA 7, HBD 1, PSA 68, QED 0.42
Compound (SMILES): Cc1cccc(-c2nc(NCc3cccc(Cl)c3Cl)sc2-c2ccc3ncnn3c2)n1
InChIKey: MHWCSGRDASEMOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.39, ALogP 6.14, HBA 7, HBD 1, PSA 68, QED 0.34
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccc(Cl)c(Cl)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: JLZZQIDAVCRRTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.39, ALogP 6.14, HBA 7, HBD 1, PSA 68, QED 0.34
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(Cl)ccc1O
InChIKey: HWOQTZOIQGGWGF-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 292.68, ALogP 3.21, HBA 4, HBD 2, PSA 92.47, QED 0.67
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)ccc1O
InChIKey: HTXGLMUZXAFRII-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 292.68, ALogP 3.21, HBA 4, HBD 2, PSA 92.47, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Cl)ccc1O
InChIKey: NXDGLRGDIKDWIF-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 282.13, ALogP 3.95, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1O
InChIKey: PVWWOFBIYKSBEX-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.13, ALogP 3.95, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1O
InChIKey: QCRAHGZZLAXPCG-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ccccn2)c(O)c2ccccc12)c1cccs1
InChIKey: DHIIVFHPLGDUMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 414.53, ALogP 4.95, HBA 6, HBD 2, PSA 79.29, QED 0.45
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1cccs1
InChIKey: ANWROCYWIBTMKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 413.55, ALogP 5.56, HBA 5, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): O=S(=O)(Nc1cc(Sc2cnn[nH]2)c(O)c2ccccc12)c1cccs1
InChIKey: OANJUWFWDZRXNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 404.5, ALogP 3.68, HBA 7, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(Sc4ncn[nH]4)c(O)c4ccccc34)ccc21
InChIKey: NAVKTDFSZKJQOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.56, ALogP 3.52, HBA 7, HBD 3, PSA 128.28, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(C(F)(F)F)cc1
InChIKey: RQHQZLZCASMJHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 466.47, ALogP 4.63, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): CCCCCCCCCCS(=O)(=O)Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12
InChIKey: LVJCKPZDRABPJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 462.64, ALogP 5.7, HBA 6, HBD 3, PSA 107.97, QED 0.22
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12
InChIKey: YXFRXGMTQARJCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 434.59, ALogP 4.92, HBA 6, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1c(F)ccc(N(Cc2ccccc2)Cc2ccccc2)c1F
InChIKey: KGWFUHCYDZOQBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 629.71, ALogP 7.1, HBA 7, HBD 3, PSA 111.21, QED 0.14
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XUZIRLCQDOZFAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 488.42, ALogP 4.31, HBA 6, HBD 3, PSA 107.97, QED 0.17
Compound (SMILES): O=C1CCC(=O)N1c1ccc(F)c(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)c1F
InChIKey: SMOHLYVXOWCTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 531.52, ALogP 3.55, HBA 8, HBD 3, PSA 145.35, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)cc1
InChIKey: CRSCYOMRZYZFET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455.52, ALogP 3.57, HBA 7, HBD 4, PSA 137.07, QED 0.33
Compound (SMILES): CC(C)N(C)C(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: GPSFPLKTECYBTR-FQEVSTJZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting
Measurement: Ki = 0.137 nM (pChEMBL 9.859999656677246)
Descriptors: MW 462.61, ALogP 4.62, HBA 4, HBD 0, PSA 32.78, QED 0.63
Compound (SMILES): CC(C)NC(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: MGXJHZTXCQHFQE-IBGZPJMESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting
Measurement: Ki = 0.231 nM (pChEMBL 9.640000343322754)
Descriptors: MW 448.58, ALogP 4.27, HBA 4, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CC(C)NC(=O)[C@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: MGXJHZTXCQHFQE-LJQANCHMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting
Measurement: Ki = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 448.58, ALogP 4.27, HBA 4, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): NC(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: SUUMGONLDXRRSA-INIZCTEOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting
Measurement: Ki = 0.106 nM (pChEMBL 9.970000267028809)
Descriptors: MW 406.5, ALogP 3.23, HBA 4, HBD 1, PSA 55.56, QED 0.83
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: SUUMGONLDXRRSA-MRXNPFEDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting
Measurement: Ki = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 406.5, ALogP 3.23, HBA 4, HBD 1, PSA 55.56, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: MZBCQWLYUQJXKA-KRWDZBQOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 0.174 nM (pChEMBL 9.760000228881836)
Descriptors: MW 420.53, ALogP 3.5, HBA 4, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@@H]3CCCc4cccc1c43)CC2
InChIKey: JLFMYEAXZNPWBK-REWPJTCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 401.55, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN([C@@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIKey: PJANMOWVUZBDQF-XMMPIXPASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 440.55, ALogP 3.64, HBA 5, HBD 1, PSA 59.27, QED 0.53
Compound (SMILES): COC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O
InChIKey: AQMPIDSGLFVVPL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 443.55, ALogP 3.65, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): CN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIKey: JCRHKNSIOZXKIA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 403.52, ALogP 3.05, HBA 5, HBD 0, PSA 45.67, QED 0.77
Compound (SMILES): CN(C)C(=O)C(CN1CCC2(CC1)OCCc1ccsc12)Cn1cccn1
InChIKey: JEMCPFWOAWEARU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 388.54, ALogP 2.21, HBA 6, HBD 0, PSA 50.6, QED 0.79
Compound (SMILES): CN(C)C(=O)C(CN1CCC2(CC1)OCCc1ccsc12)Cn1cccn1.O=C(O)C(O)C(O)C(=O)O
InChIKey: RZXKPGPHLKAYBL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 388.54, ALogP 2.21, HBA 6, HBD 0, PSA 50.6, QED 0.79
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1)CN1CCC2(CC1)OCCc1ccsc12
InChIKey: UUPXLXYQUQZBHW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 398.57, ALogP 3.56, HBA 4, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12
InChIKey: YWGYOBHYPGNKAP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 433.02, ALogP 4.21, HBA 4, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: GQHAFPRAEBQDPY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 0.458 nM (pChEMBL 9.34000015258789)
Descriptors: MW 433.02, ALogP 4.21, HBA 4, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1F)CN1CCC2(CC1)OCCc1ccsc12
InChIKey: FARHIIJFUHOBIH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 416.56, ALogP 3.7, HBA 4, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CN(C)C(=O)C(Cc1c(F)cccc1F)CN1CCC2(CC1)OCCc1ccsc12
InChIKey: LGAFQVJAALNXTN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 434.55, ALogP 3.84, HBA 4, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): CN(C)C(=O)C(Cc1ccccn1)CN1CCC2(CC1)OCCc1ccsc12
InChIKey: FCFFIEPLNCDDSF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 399.56, ALogP 2.95, HBA 5, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): COc1ccccc1CC(CN1CCC2(CC1)OCCc1ccsc12)C(=O)N(C)C
InChIKey: TXGNMJQHEWURGN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 428.6, ALogP 3.57, HBA 5, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): FCC(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12
InChIKey: XKABXUBHCYDIDT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 393.96, ALogP 5.09, HBA 3, HBD 0, PSA 12.47, QED 0.7