lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Selectivity interaction (Cellular Kinase Panel (Ba/F3 cells fused with a Tel dimerization partner)) EUB0000136b PDGFRB
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Selectivity interaction (Cellular Kinase Panel (Ba/F3 cells fused with a Tel dimerization partner)) EUB0000136b RET
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Selectivity interaction (Cellular Kinase Panel (Ba/F3 cells fused with a Tel dimerization partner)) EUB0000136b ROS1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Selectivity interaction (Cellular Kinase Panel (Ba/F3 cells fused with a Tel dimerization partner)) EUB0000136b FGR
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Selectivity interaction (Cellular Kinase Panel (Ba/F3 cells fused with a Tel dimerization partner)) EUB0000136b LYN
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Selectivity interaction (Cellular Kinase Panel (Ba/F3 cells fused with a Tel dimerization partner)) EUB0000136b SRC
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Selectivity interaction (Cellular Kinase Panel (Ba/F3 cells fused with a Tel dimerization partner)) EUB0000136b ZAP70
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Selectivity interaction (Cellular Kinase Panel (Ba/F3 cells fused with a Tel dimerization partner)) EUB0000136b BMX
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35590
Assay: Selectivity interaction (Cellular Kinase Panel (Ba/F3 cells fused with a Tel dimerization partner)) EUB0000136b TIE1
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Selectivity interaction (Cellular Kinase Panel (Ba/F3 cells fused with a Tel dimerization partner)) EUB0000136b FLT1
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): Cc1cc(SC(Cc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: UHZSDVNOWGZQIJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 543.63, ALogP 7.99, HBA 5, HBD 1, PSA 59.42, QED 0.22
Compound (SMILES): Cc1cc(SC(CCc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: OBEYGAWFKPBUQG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 557.66, ALogP 8.38, HBA 5, HBD 1, PSA 59.42, QED 0.2
Compound (SMILES): Cc1cc(SC(CCCc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: DUZVPJRZUHZSMN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 571.69, ALogP 8.77, HBA 5, HBD 1, PSA 59.42, QED 0.18
Compound (SMILES): Cc1cc(SC(CCCCc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: HKPPZDJYTWTWDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 585.71, ALogP 9.16, HBA 5, HBD 1, PSA 59.42, QED 0.13
Compound (SMILES): Cc1cc(SC(CCCCCc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: VDVOIWGYBZKFKO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 599.74, ALogP 9.55, HBA 5, HBD 1, PSA 59.42, QED 0.12
Compound (SMILES): Cc1cc(SC(CCCCCCCc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: YNLWXOXNYOWCGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 627.79, ALogP 10.33, HBA 5, HBD 1, PSA 59.42, QED 0.1
Compound (SMILES): Cc1cc(SC(CCCCCCCCCCc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: BJYVJMKOCWAAOE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 669.87, ALogP 11.5, HBA 5, HBD 1, PSA 59.42, QED 0.08
Compound (SMILES): Cc1cc(SC(Cc2ccc([N+](=O)[O-])cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: XBOIHFYIDHKKAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 588.63, ALogP 7.89, HBA 7, HBD 1, PSA 102.56, QED 0.11
Compound (SMILES): Cc1cc(SC(Cc2ccc(C(F)(F)F)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: DHMMTLBKSCKNQS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 611.63, ALogP 9, HBA 5, HBD 1, PSA 59.42, QED 0.15
Compound (SMILES): COc1ccc(CC(Sc2ccc(OCC(=O)O)c(C)c2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIKey: MTOXHLXMIDXIFJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 573.66, ALogP 7.99, HBA 6, HBD 1, PSA 68.65, QED 0.19
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2Cl)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: QOVKJGDSVKTSFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 596.07, ALogP 8.78, HBA 5, HBD 1, PSA 59.42, QED 0.15
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: HGUFSFULYKABEO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 579.61, ALogP 8.26, HBA 5, HBD 1, PSA 59.42, QED 0.16
Compound (SMILES): C[C@H](COc1ccc(-c2cn[nH]c(=O)c2)cc1)CN1CCC[C@H]1C
InChIKey: LIEAKONJVOLXFZ-LSDHHAIUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 327.43, ALogP 2.94, HBA 4, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): C[C@@H](COc1ccc(-c2cn[nH]c(=O)c2)cc1)CN1CCC[C@H]1C
InChIKey: LIEAKONJVOLXFZ-HUUCEWRRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 327.43, ALogP 2.94, HBA 4, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): C[C@H](COc1ccc(-c2cn[nH]c(=O)c2)cc1)CN1CCCCC1
InChIKey: VLVKQHNHQGVMFA-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 327.43, ALogP 2.94, HBA 4, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): C[C@@H](COc1ccc(-c2cn[nH]c(=O)c2)cc1)CN1CCCCC1
InChIKey: VLVKQHNHQGVMFA-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 327.43, ALogP 2.94, HBA 4, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): COCn1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O
InChIKey: MURCULVYVOMYIO-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 357.45, ALogP 2.77, HBA 6, HBD 0, PSA 56.59, QED 0.68
Compound (SMILES): COCn1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c(OC)c1=O
InChIKey: QFWKZYMWFOWKMN-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.48, ALogP 2.78, HBA 7, HBD 0, PSA 65.82, QED 0.62
Compound (SMILES): COCn1ncc(OC)c(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c1=O
InChIKey: SOFLHSZGYGTBLR-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 387.48, ALogP 2.78, HBA 7, HBD 0, PSA 65.82, QED 0.62
Compound (SMILES): COc1cn[nH]c(=O)c1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: GIILJVCOKXTBKH-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.43, ALogP 2.7, HBA 5, HBD 1, PSA 67.45, QED 0.78
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)CC1
InChIKey: LICWYPXPPVXTEH-MIXAMLLLSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Direct)
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 682.08, ALogP 6.18, HBA 8, HBD 4, PSA 182.65, QED 0.08
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(N2CCNCC2)cc1
InChIKey: QFHFOGNISISFOV-LCYFTJDESA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 276.29, ALogP 0.81, HBA 5, HBD 3, PSA 89.87, QED 0.43
Compound (SMILES): COc1ccc(C(=O)/C=C(\O)C(=O)O)cc1
InChIKey: ORNVKJLDTIFUFH-POHAHGRESA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 222.2, ALogP 1.4, HBA 4, HBD 2, PSA 83.83, QED 0.46
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(CC2CCCCC2)CC1
InChIKey: XWMHHMXKNMXGDP-ZHZULCJRSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 419.95, ALogP 4.64, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): Cc1cc(C)c(C(=O)/C=C(\O)C(=O)O)c(C)c1
InChIKey: SJTUBRICEXELFG-WDZFZDKYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 234.25, ALogP 2.32, HBA 3, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): O=C(O)c1nc2n(c(=O)c1O)Cc1cccnc1-2
InChIKey: AQNHQZINJQKYMR-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 245.19, ALogP 0.07, HBA 6, HBD 2, PSA 105.31, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1
InChIKey: YVWVRDSWELUHOD-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 289.25, ALogP 0.8, HBA 5, HBD 4, PSA 132.38, QED 0.66
Compound (SMILES): Cn1cnc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1
InChIKey: OIINGOWTGWVZNY-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 236.19, ALogP -0.43, HBA 6, HBD 3, PSA 121.1, QED 0.65
Compound (SMILES): COC(=O)c1nc(-c2cn(C)cn2)[nH]c(=O)c1O
InChIKey: PQKMTIWPRJFACD-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 250.21, ALogP -0.34, HBA 7, HBD 2, PSA 110.1, QED 0.71
Compound (SMILES): COC(=O)c1nc(-c2ccccn2)[nH]c(=O)c1O
InChIKey: NAFCOZLUUAJSNY-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 50420 nM (pChEMBL 4.300000190734863)
Descriptors: MW 247.21, ALogP 0.32, HBA 6, HBD 2, PSA 105.17, QED 0.74
Compound (SMILES): Cn1c(-c2ccccn2)nc(C(=O)O)c(O)c1=O
InChIKey: SSXSBFIOXUISAL-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 247.21, ALogP 0.25, HBA 6, HBD 2, PSA 105.31, QED 0.79
Compound (SMILES): Cc1cccnc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIKey: JWIHAEWYLOKBGZ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 247.21, ALogP 0.54, HBA 5, HBD 3, PSA 116.17, QED 0.71
Compound (SMILES): COC(=O)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: SMBXFQJIADQFFG-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.2, ALogP -0.28, HBA 7, HBD 2, PSA 118.06, QED 0.7
Compound (SMILES): O=C(NCC1CC1)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: OKJFDVHTIVXZEU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 287.28, ALogP 0.07, HBA 6, HBD 3, PSA 120.86, QED 0.73
Compound (SMILES): CCCCNC(=O)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: SMBVWWHYFYTSSR-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 28570 nM (pChEMBL 4.539999961853027)
Descriptors: MW 289.3, ALogP 0.46, HBA 6, HBD 3, PSA 120.86, QED 0.69
Compound (SMILES): CCC(C)CNC(=O)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: DNDCERUIWMANHD-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 303.32, ALogP 0.71, HBA 6, HBD 3, PSA 120.86, QED 0.75
Compound (SMILES): O=C(NC1CCCCC1)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: FZJKVEJFWHRRQU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 3556 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.33, ALogP 0.99, HBA 6, HBD 3, PSA 120.86, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: UELFGZXFHREMPM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 323.31, ALogP 0.86, HBA 6, HBD 3, PSA 120.86, QED 0.65
Compound (SMILES): Cc1ccc(CNC(=O)c2nc(-c3cnccn3)[nH]c(=O)c2O)cc1
InChIKey: GNLILNAWVFHHHP-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.34, ALogP 1.17, HBA 6, HBD 3, PSA 120.86, QED 0.66
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: OMGOMHOFLUOENU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 341.3, ALogP 1, HBA 6, HBD 3, PSA 120.86, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3cnccn3)[nH]c(=O)c2O)cc1
InChIKey: NDPSNGLDLUJITM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.34, ALogP 0.87, HBA 7, HBD 3, PSA 130.09, QED 0.62
Compound (SMILES): CC(NC(=O)c1nc(-c2cnccn2)[nH]c(=O)c1O)c1ccccc1
InChIKey: AUWPXNYQJWAZMV-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 337.34, ALogP 1.42, HBA 6, HBD 3, PSA 120.86, QED 0.66
Compound (SMILES): C[C@H](NC(=O)c1nc(-c2cnccn2)[nH]c(=O)c1O)c1ccccc1
InChIKey: AUWPXNYQJWAZMV-JTQLQIEISA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 337.34, ALogP 1.42, HBA 6, HBD 3, PSA 120.86, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2cnccn2)[nH]c(=O)c1O)c1ccccc1
InChIKey: AUWPXNYQJWAZMV-SNVBAGLBSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 337.34, ALogP 1.42, HBA 6, HBD 3, PSA 120.86, QED 0.66
Compound (SMILES): Cc1ccc([C@@H](C)NC(=O)c2nc(-c3cnccn3)[nH]c(=O)c2O)cc1
InChIKey: WKIBWZYXHKGROE-LLVKDONJSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 351.37, ALogP 1.73, HBA 6, HBD 3, PSA 120.86, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2cnccn2)[nH]c(=O)c1O)C1CCCCC1
InChIKey: INECGGBSBNNSNJ-SNVBAGLBSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 343.39, ALogP 1.63, HBA 6, HBD 3, PSA 120.86, QED 0.78
Compound (SMILES): O=C(N[C@H](CO)c1ccccc1)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: ZYKSKWNSDJEPOW-GFCCVEGCSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 353.34, ALogP 0.4, HBA 7, HBD 4, PSA 141.09, QED 0.52
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: MVYKMGXMZLCRQL-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 363.38, ALogP 1.74, HBA 6, HBD 3, PSA 120.86, QED 0.65
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: HJGKFMWWLXXTPM-MOSHPQCFSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 448.35, ALogP 4.91, HBA 4, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCCN(Cc2ccccc2)C1
InChIKey: KBXVCUKTDOSDRY-MOSHPQCFSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza replication
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.9, ALogP 4.26, HBA 4, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): Oc1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1Oc1cccc(c1)CC2
InChIKey: LLMFFOXSSQHNFR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta (unknown origin)
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 440.5, ALogP 6.27, HBA 5, HBD 3, PSA 79.15, QED 0.28
Compound (SMILES): Oc1cc2cc(c1O)Oc1ccc(cc1)CCc1ccc(O)c(O)c1Oc1cccc(c1)CC2
InChIKey: NCHXANMHUQGJGW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta (unknown origin)
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 456.49, ALogP 5.98, HBA 6, HBD 4, PSA 99.38, QED 0.24
Compound (SMILES): CC(C)CC1=N/C(=C\c2ccccc2)C(=O)N(O)C1=O
InChIKey: OEVFBJKHIRJEKW-LCYFTJDESA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 272.3, ALogP 2.27, HBA 4, HBD 1, PSA 69.97, QED 0.52
Compound (SMILES): COc1ccc(/C=C2\N=C(CC(C)C)C(=O)N(O)C2=O)cc1
InChIKey: CGRCVQGWDNRJLU-ZROIWOOFSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.33, ALogP 2.28, HBA 5, HBD 1, PSA 79.2, QED 0.53
Compound (SMILES): CC(C)CC1=N/C(=C\c2cccc(F)c2)C(=O)N(O)C1=O
InChIKey: XOBVDENNZXOKMT-JYRVWZFOSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 290.29, ALogP 2.41, HBA 4, HBD 1, PSA 69.97, QED 0.53
Compound (SMILES): CC(C)CC1=N/C(=C\c2ccccc2F)C(=O)N(O)C1=O
InChIKey: BDOGUCFHIVBGJZ-JYRVWZFOSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 290.29, ALogP 2.41, HBA 4, HBD 1, PSA 69.97, QED 0.53
Compound (SMILES): COc1ccc(/C=C2\N=C(Cc3ccccc3)C(=O)N(O)C2=O)cc1
InChIKey: JMJSGGYOFKXGRZ-ATVHPVEESA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.35, ALogP 2.48, HBA 5, HBD 1, PSA 79.2, QED 0.53
Compound (SMILES): O=C1C(Cc2ccccc2)=N/C(=C\c2ccc(F)cc2)C(=O)N1O
InChIKey: ZKKOKGVFQLIBLN-WJDWOHSUSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 324.31, ALogP 2.61, HBA 4, HBD 1, PSA 69.97, QED 0.54
Compound (SMILES): O=C1C(Cc2ccc(F)cc2)=N/C(=C\c2ccccc2)C(=O)N1O
InChIKey: YQJQCTPGFVJVGT-GDNBJRDFSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 324.31, ALogP 2.61, HBA 4, HBD 1, PSA 69.97, QED 0.54
Compound (SMILES): O=C1C(Cc2ccccc2)NC(Cc2ccc(F)cc2)C(=O)N1O
InChIKey: WDIUAMCPLUJNOL-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 328.34, ALogP 1.7, HBA 4, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIKey: FCMIBEDVUPBTKX-MOSHPQCFSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.97, ALogP 3.59, HBA 5, HBD 2, PSA 111.98, QED 0.44
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1CCCCC1
InChIKey: OFOKTIUODIQWHZ-TWGQIWQCSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 198.22, ALogP 1.66, HBA 3, HBD 2, PSA 74.6, QED 0.53
Compound (SMILES): CC(C)C(=O)/C=C(\O)C(=O)O
InChIKey: MJRRJJSMPIDKQX-UTCJRWHESA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 158.15, ALogP 0.74, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): NC(CC(=O)c1ccccc1)C(=O)O
InChIKey: QXRCVKLRAOSZCP-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human recombinant KMO
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 193.2, ALogP 0.67, HBA 3, HBD 2, PSA 80.39, QED 0.69
Compound (SMILES): O=C(O)/C(O)=C/c1nc2ccccc2o1
InChIKey: KHMKFDNDGVXSJQ-ALCCZGGFSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 205.17, ALogP 1.81, HBA 4, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: LUKZNWIVRBCLON-GXOBDPJESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 540.7, ALogP 4.7, HBA 7, HBD 1, PSA 99.13, QED 0.5
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: DZXBEQPRLWWONO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.37, ALogP 4.43, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccc(C(=O)O)cc2)c1
InChIKey: UPWJTFVOIHZZKC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 287.27, ALogP 2.84, HBA 4, HBD 3, PSA 95.86, QED 0.78
Compound (SMILES): COc1cc(Nc2cc(OC)ccc2C(=O)O)cc(OC)c1
InChIKey: DJUBOUQZDJBSQW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 303.31, ALogP 3.15, HBA 5, HBD 2, PSA 77.02, QED 0.85
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2cc(C)cc(C)c2)c1
InChIKey: ZKKUXHWIBMYUGT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 271.32, ALogP 3.75, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c(C(=O)O)c1
InChIKey: QMTILDNWALRKQZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 323.27, ALogP 4.35, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2ccccc2)c(C(=O)O)c1
InChIKey: SBAGGUYDJWCIRX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.27, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2ccccc2[N+](=O)[O-])c(C(=O)O)c1
InChIKey: SMXHYQFDLNNKGY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 300.27, ALogP 3.24, HBA 5, HBD 2, PSA 109.54, QED 0.5
Compound (SMILES): CC(=O)c1ccc(Nc2ccccc2C(C)=O)c(C(=O)O)c1
InChIKey: CVZONNBMFYSCJS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.31, ALogP 3.53, HBA 4, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2ccccc2C(F)(F)F)c(C(=O)O)c1
InChIKey: RDAJIZCVMRRCFV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 323.27, ALogP 4.35, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1ccccc1Nc1ccc(C(C)=O)cc1C(=O)O
InChIKey: WJGRYYIFZVFUQY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 285.3, ALogP 3.34, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2cccc([N+](=O)[O-])c2)c(C(=O)O)c1
InChIKey: QWHZWZNJYQQAIQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 300.27, ALogP 3.24, HBA 5, HBD 2, PSA 109.54, QED 0.5
Compound (SMILES): COCc1nc(-c2ccc(N3C(=O)N(c4cc(O)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)no1
InChIKey: SPCSFCKHCIOCTM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 556.58, ALogP 3.09, HBA 11, HBD 1, PSA 150.91, QED 0.33
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-n3cccn3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: LUCCLRBBVBPHOH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 510.56, ALogP 3.08, HBA 9, HBD 1, PSA 120.58, QED 0.41
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccno3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: AYBBBAJBBDEEQL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 511.54, ALogP 3.55, HBA 9, HBD 1, PSA 128.79, QED 0.4
Compound (SMILES): Cc1nc(C)c(-c2ccc(N3C(=O)N(c4cc(O)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)s1
InChIKey: MRDYEAJRUPFRFX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 555.66, ALogP 4.63, HBA 9, HBD 1, PSA 115.65, QED 0.35
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2=O)cc1)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIKey: URHWLFILSHVATG-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 4.91, HBA 4, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1ccc(N2CCCCC2=O)cc1
InChIKey: AKEJVMCGNWDUGT-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 497.6, ALogP 4.93, HBA 4, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): CCN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1ccc(N2CCCCC2=O)cc1
InChIKey: HLJPBINOSHINQS-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 511.62, ALogP 5.32, HBA 4, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): CC(C)N(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1ccc(N2CCCCC2=O)cc1
InChIKey: LQCJSOCZNRPZEW-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 525.65, ALogP 5.71, HBA 4, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1ccc(N2CCOCC2=O)cc1
InChIKey: WDPVVDRJNUAHOF-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 499.57, ALogP 3.78, HBA 5, HBD 0, PSA 79.39, QED 0.53
Compound (SMILES): CCN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1ccc(N2CCOCC2=O)cc1
InChIKey: VSDBMTAWAYHDNO-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 513.59, ALogP 4.17, HBA 5, HBD 0, PSA 79.39, QED 0.49
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIKey: ZZZWVADOTWQQFE-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 485.54, ALogP 3.75, HBA 5, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccs1)c1ccc(N2CCCCC2=O)cc1
InChIKey: PISRPKAFKJVKOU-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 473.6, ALogP 4.5, HBA 4, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)s1)c1ccc(N2CCCCC2=O)cc1
InChIKey: QTMPRSYLVXPGCB-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 508.04, ALogP 5.15, HBA 4, HBD 0, PSA 60.93, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(C)c2ccc(N3CCCCC3=O)cc2)cc1
InChIKey: RLJGICGWELKFRR-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 497.6, ALogP 4.44, HBA 4, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1)c1ccc(N2CCCCC2=O)cc1
InChIKey: MFMDOAGXVGKILM-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 516.04, ALogP 5.02, HBA 3, HBD 0, PSA 60.93, QED 0.48
Compound (SMILES): Cc1ccc(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)N(C)c2ccc(N3CCCCC3=O)cc2)cc1
InChIKey: DGVSYNRQTFWYSH-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.62, ALogP 4.67, HBA 3, HBD 0, PSA 60.93, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)N(C)c2ccc(N3CCCCC3=O)cc2)cc1
InChIKey: CTDBEOWURZFWAH-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 511.62, ALogP 4.37, HBA 4, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCCC2=O)cc1
InChIKey: WMMRLQSFBAFIHD-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 526.59, ALogP 4.27, HBA 5, HBD 0, PSA 104.07, QED 0.35
Compound (SMILES): CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)c(Cl)c1)c1ccc(N2CCCCC2=O)cc1
InChIKey: KHBBTXQILSYFLG-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 550.49, ALogP 5.67, HBA 3, HBD 0, PSA 60.93, QED 0.41
Compound (SMILES): CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2=O)cc1
InChIKey: UCQMIROEGRWAPM-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 550.49, ALogP 5.67, HBA 3, HBD 0, PSA 60.93, QED 0.41
Compound (SMILES): CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)s1)c1ccc(N2CCOCC2=O)cc1
InChIKey: LDLFACWNQYDGHZ-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 510.02, ALogP 3.99, HBA 5, HBD 0, PSA 70.16, QED 0.53
Compound (SMILES): CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1)c1ccc(N2CCOCC2=O)cc1
InChIKey: BIYDTWBPWRGALI-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 518.01, ALogP 3.86, HBA 4, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(N3CCOCC3=O)cc2)sc2ccc(Cl)cc12
InChIKey: SDPAPQYFKNAMPV-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 560.08, ALogP 5.43, HBA 5, HBD 1, PSA 78.95, QED 0.36
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(CCl)cc1
InChIKey: WGBVEDJLHHFMQP-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 503.99, ALogP 3.99, HBA 4, HBD 1, PSA 78.95, QED 0.53