lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(O[C@H]2CCN(c3ccnc(F)c3)C2)c1
InChIKey: ULLVSXLCIMTNQM-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 483.5, ALogP 3.84, HBA 6, HBD 3, PSA 99.35, QED 0.28
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(O[C@@H]2CCN(c3ccnc(F)c3)C2)c1
InChIKey: ULLVSXLCIMTNQM-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.5, ALogP 3.84, HBA 6, HBD 3, PSA 99.35, QED 0.28
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CCN(c3ccnc(F)c3)C2)c1
InChIKey: XJVHQVSZWYUGJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.5, ALogP 4.18, HBA 5, HBD 3, PSA 90.12, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CCN(c3ccnc(F)c3)CC2)c1
InChIKey: QXGXJBRTRMTKOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.53, ALogP 4.57, HBA 5, HBD 3, PSA 90.12, QED 0.29
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CN(c3ccnc(F)c3)C2)c1
InChIKey: UVKZQVCPVZXPHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.48, ALogP 3.79, HBA 5, HBD 3, PSA 90.12, QED 0.32
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCCn2ccnc2)c1
InChIKey: PCRCFPMHQKVAMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 3.31, HBA 6, HBD 3, PSA 101.04, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCn2ccnc2)c1
InChIKey: YULRHTXKTTVFGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.44, ALogP 2.92, HBA 6, HBD 3, PSA 101.04, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCn2ccnc2)cc1
InChIKey: GGZLVOAXOXQJIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.44, ALogP 2.92, HBA 6, HBD 3, PSA 101.04, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCCn2ccnc2)cc1
InChIKey: MHRPDZTYNYCVEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 3.31, HBA 6, HBD 3, PSA 101.04, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccccc1OCCn1ccnc1
InChIKey: QLNVMVUPVQLKAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.44, ALogP 2.92, HBA 6, HBD 3, PSA 101.04, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCCNc2ccnc(F)c2)cc1
InChIKey: KASQUAQOPLNJCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 471.49, ALogP 4.06, HBA 6, HBD 4, PSA 108.14, QED 0.17
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCNc2ccnc(F)c2)cc1
InChIKey: QITNSGLALOTVGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 9687 nM (pChEMBL 5.010000228881836)
Descriptors: MW 457.47, ALogP 3.67, HBA 6, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccccc1OCCNc1ccnc(F)c1
InChIKey: FPGIZZNRCUIQNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.47, ALogP 3.67, HBA 6, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCNc2ccnc(F)c2)c1
InChIKey: SUEDYPJQGIJAGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 457.47, ALogP 3.67, HBA 6, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): Cn1cc(C2=C(Nc3cccc(OCCNc4ccnc(F)c4)c3)C(=O)NC2=O)c2ccccc21
InChIKey: XKLMCGLZGMCFOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1637 nM (pChEMBL 5.789999961853027)
Descriptors: MW 471.49, ALogP 3.68, HBA 7, HBD 3, PSA 97.28, QED 0.21
Compound (SMILES): CN(CCOc1cccc(NC2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1)c1ccnc(F)c1
InChIKey: SKJAPOHPBVKPHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 471.49, ALogP 3.7, HBA 6, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(OCCNc2ccnc(F)c2)c1
InChIKey: SHEQZUSXNKTDJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 11080 nM (pChEMBL 4.960000038146973)
Descriptors: MW 418.43, ALogP 3.19, HBA 6, HBD 3, PSA 92.35, QED 0.3
Compound (SMILES): O=C1C=C(Nc2cccc(OCCNc3ccnc(F)c3)c2)C(=O)N1
InChIKey: IWUZBOXHKMMRPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.33, ALogP 1.66, HBA 6, HBD 3, PSA 92.35, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CCN(c3ccnc(F)c3)CC2)c1
InChIKey: HOAUEHQFUFQGNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 497.53, ALogP 4.23, HBA 6, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CCCN(c3ccnc(F)c3)C2)c1
InChIKey: AIFGLCSAVPEUSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.53, ALogP 4.23, HBA 6, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CN(c3ccnc(F)c3)C2)c1
InChIKey: KUQPKFVKXRXCRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 469.48, ALogP 3.45, HBA 6, HBD 3, PSA 99.35, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CCN(c3ccnc(F)c3)C2)c1
InChIKey: ULLVSXLCIMTNQM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 483.5, ALogP 3.84, HBA 6, HBD 3, PSA 99.35, QED 0.28
Compound (SMILES): CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1ccc(Cl)c(F)c1)C(=O)c1cn(C)cn1
InChIKey: VLRZGIHSKGUGTB-FICVDOATSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.86, ALogP 2.66, HBA 4, HBD 0, PSA 41.37, QED 0.81
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2ccccc2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: GTCKEOBLPDFXJN-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.46, ALogP 4.89, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(Cl)c(OC)c2)c1
InChIKey: MKOCYGRBOOMZRC-POURPWNDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 666.2, ALogP 6.36, HBA 9, HBD 3, PSA 152.95, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(F)c(OC)c2)c1
InChIKey: WSWLNCYNHPZNDC-POURPWNDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 649.75, ALogP 5.84, HBA 9, HBD 3, PSA 152.95, QED 0.2
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cc(C)ccc2F)c1
InChIKey: CPUCIMPQRLOYAI-PQHLKRTFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 633.75, ALogP 6.14, HBA 8, HBD 3, PSA 143.72, QED 0.21
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cc(OC)ccc2F)c1
InChIKey: HFAMCQHCIOJEHJ-PQHLKRTFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 649.75, ALogP 5.84, HBA 9, HBD 3, PSA 152.95, QED 0.2
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c(F)cc1F
InChIKey: NCGLPEWWAUOCIF-GRKNLSHJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 681.76, ALogP 6.37, HBA 9, HBD 3, PSA 152.95, QED 0.17
Compound (SMILES): CCOc1ccc(F)c([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c1
InChIKey: VIWQTROPFTYIQX-BVRKHOPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 663.77, ALogP 6.23, HBA 9, HBD 3, PSA 152.95, QED 0.18
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(N(C)C(C)=O)c2)ccc1OC(C)C
InChIKey: LCUIJLFLRNXHCD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 555.68, ALogP 5.46, HBA 7, HBD 3, PSA 118.81, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)ccc1OC(C)C
InChIKey: BHTMZVVHJAAYBC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 588.73, ALogP 5.41, HBA 8, HBD 3, PSA 132.64, QED 0.2
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C(C)C)ccc1OC(C)C
InChIKey: QHJUWQXHNUKLAP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 590.75, ALogP 5.65, HBA 8, HBD 3, PSA 132.64, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)CC)ccc1OC(C)C
InChIKey: ZTNZCYHAMGCHNM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 576.72, ALogP 5.27, HBA 8, HBD 3, PSA 132.64, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cc(NC(C)=O)ccc2S(=O)(=O)CC)ccc1OC(C)C
InChIKey: UEBHRGVBTPKUQT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 633.77, ALogP 5.22, HBA 9, HBD 4, PSA 161.74, QED 0.15
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccccc2)c1
InChIKey: AANRJYFZAKVMPG-XRKRLSELSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 601.73, ALogP 5.69, HBA 8, HBD 3, PSA 143.72, QED 0.23
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cccc(OC(F)F)c2)c1
InChIKey: LVKNSMJYNKDZKL-XRKRLSELSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 667.74, ALogP 6.3, HBA 9, HBD 3, PSA 152.95, QED 0.18
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(OC)c(OC)c2)c1
InChIKey: JAXUEOKMIODUOS-DLFZDVPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 661.78, ALogP 5.71, HBA 10, HBD 3, PSA 162.18, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2)ccc1OC(C)C
InChIKey: KOLZRJYVOYSZGO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 484.6, ALogP 5.47, HBA 6, HBD 3, PSA 98.5, QED 0.28
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(C)=O)c2)ccc1OC(C)C
InChIKey: UKRTUGXKHNJCBG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 541.65, ALogP 5.43, HBA 7, HBD 4, PSA 127.6, QED 0.2
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NS(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: VHOFWOMEJCOQHS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 578.7, ALogP 4.09, HBA 8, HBD 5, PSA 170.69, QED 0.17
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: SPHDBMSKHYVTNQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 563.68, ALogP 4.12, HBA 8, HBD 4, PSA 158.66, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(=O)OC)c2)ccc1OC(C)C
InChIKey: BWEOJIQOGIMVLP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 557.65, ALogP 5.65, HBA 8, HBD 4, PSA 136.83, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(O)c2)ccc1OC(C)C
InChIKey: PTSNBKYZXGMEJT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 500.6, ALogP 5.18, HBA 7, HBD 4, PSA 118.73, QED 0.24
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(N)c2)ccc1OC(C)C
InChIKey: SJFLHRNGOLSFPU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 499.62, ALogP 5.05, HBA 7, HBD 4, PSA 124.52, QED 0.22
Compound (SMILES): N#Cc1cccc(NC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: QJMMOOVGQKFZDB-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.36, ALogP 0.91, HBA 6, HBD 3, PSA 145.06, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1
InChIKey: WJNVYHUFFLNIEL-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.43, ALogP 0.73, HBA 7, HBD 3, PSA 139.73, QED 0.49
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2ccc(Cl)cc2Cl)c2ccccn2)c1
InChIKey: RHVXEPUOLMPDCV-YPGOJHLTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.42, ALogP 2.74, HBA 6, HBD 1, PSA 97.19, QED 0.55
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2ccccc2C(F)(F)F)c2ccccn2)c1
InChIKey: SACAPSNGZVETHL-OEWRPIJISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.52, ALogP 2.45, HBA 6, HBD 1, PSA 97.19, QED 0.56
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2ccccc2C(F)(F)F)CC2CC2)c1
InChIKey: XDYVFXBZMZMEHY-RMFSNUHRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.53, ALogP 2.91, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): COc1cc2[se]n(-c3ccc(CN4CCCC4)cc3)c(=O)c2cc1OC
InChIKey: RSRPZXMUCGYGAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 417.37
Compound (SMILES): COc1cc2[se]n(-c3ccc(CN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: NBEXJUQNTLSDAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 431.39
Compound (SMILES): COc1cc2[se]n(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)c2cc1OC
InChIKey: HDQFCHJTCUAZOT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 467.43
Compound (SMILES): COc1cc2[se]n(-c3ccc(CCN4CCCC4)cc3)c(=O)c2cc1OC
InChIKey: ZPJJDDNKPMJLGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 431.39
Compound (SMILES): COc1cc2[se]n(-c3ccc(CCN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: MNZWOEGJCSJXFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 445.42
Compound (SMILES): COc1cc2[se]n(-c3ccc(OCCN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: WBYXSWQBTVRKLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 461.42
Compound (SMILES): COc1cc2[se]n(-c3ccc(OCCCN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: SEEWNPTXFPHRDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 475.45
Compound (SMILES): COc1cc2[se]n(-c3ccc(OCCCCN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: YJIPHBLIIILVCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 489.47
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(CN2CCCCC2)cc1
InChIKey: HWARFVXWYZKCEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 371.34
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(CCN2CCCC2)cc1
InChIKey: HNRAWYZRZCBIMG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 371.34
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: JBKQSCQUUYXDOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 401.37
Compound (SMILES): CN1CC[C@@H](C(=O)N2C/C(=C\c3ccc(F)cc3)C(=O)[C@@]3(C2)[C@H](c2ccc(F)cc2)CN(C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12
InChIKey: JBSBVWSGDQEAHW-QGBZOZHCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 713.79, ALogP 5.12, HBA 6, HBD 2, PSA 102.06, QED 0.29
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2F)C(=O)[C@@]2(C1)[C@H](c1ccccc1F)CN(C)[C@]21C(=O)Nc2ccccc21
InChIKey: BKDSEXOCOKEHEW-DBTRPOLGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 539.58, ALogP 4.51, HBA 4, HBD 1, PSA 69.72, QED 0.5
Compound (SMILES): Cl.O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: HTGQYRRHOSKREA-NLWFPOLBSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 361.79, ALogP 1.91, HBA 5, HBD 2, PSA 93.45, QED 0.76
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMJSLPJYTAKVLJ-CQVJSGDESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in recombinant HEK293 cells assessed as inhibition of PGE2-stimulated cAMP production after 20 mins by HTRF assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(N)=O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: WFUNRAVTLHMZKM-KSGOAOSESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 511.55, ALogP 1.54, HBA 6, HBD 2, PSA 110.02, QED 0.63
Compound (SMILES): CNC(=O)N1C[C@@H]2C[C@@H](NC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: AMWVSLPKFJWLJF-KAMXTENUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 525.57, ALogP 1.8, HBA 6, HBD 2, PSA 96.03, QED 0.62
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)NC(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: UFAGYRQBKWVNNK-YRURBQNNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 553.63, ALogP 2.58, HBA 6, HBD 2, PSA 96.03, QED 0.58
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)NCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: NNYZSCCBOGOBTK-PZTWAGDZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 601.67, ALogP 3.37, HBA 6, HBD 2, PSA 96.03, QED 0.53
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(/C(N)=N\C#N)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: RFVFYYUHRKGMSJ-KAMXTENUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 535.57, ALogP 1.25, HBA 7, HBD 2, PSA 129.1, QED 0.34
Compound (SMILES): COC(=O)N1C[C@@H]2C[C@@H](NC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: CDJICQCCGCTLLR-KAMXTENUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 526.56, ALogP 2.23, HBA 7, HBD 1, PSA 93.23, QED 0.64
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)Oc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SRISIJVSWGZWNN-PFTIHTFXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 588.63, ALogP 3.66, HBA 7, HBD 1, PSA 93.23, QED 0.57
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: CQAKLRMMRMTPEX-PZTWAGDZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 602.65, ALogP 3.8, HBA 7, HBD 1, PSA 93.23, QED 0.54
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCC(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: TYFKRMJBENGBEF-FHISFJDYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 582.66, ALogP 3.64, HBA 7, HBD 1, PSA 93.23, QED 0.57
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCC(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: OFMVHBBUOMKBMH-BPPFZIAHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 568.64, ALogP 3.25, HBA 7, HBD 1, PSA 93.23, QED 0.56
Compound (SMILES): COCCOC(=O)N1C[C@@H]2C[C@@H](NC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: GFCLGHKFMNAGAK-YRURBQNNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 570.61, ALogP 2.24, HBA 8, HBD 1, PSA 102.46, QED 0.5
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCC3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: UMVVPWCKXOKAFV-ZMSNHJSUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 610.67, ALogP 3.02, HBA 8, HBD 1, PSA 102.46, QED 0.52
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCCC3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: IBTNWMCVNRBLLN-PZTWAGDZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 624.7, ALogP 3.41, HBA 8, HBD 1, PSA 102.46, QED 0.49
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCCNC(C)=O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: GGTOKHYBDIOGIE-BPPFZIAHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 597.64, ALogP 1.73, HBA 8, HBD 2, PSA 122.33, QED 0.46
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCCN3CCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: MGWPQFINSLBEGN-ZMSNHJSUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 609.69, ALogP 2.69, HBA 8, HBD 1, PSA 96.47, QED 0.5
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCCN3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: ABHVKYFWPPHTHF-ZMSNHJSUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 625.69, ALogP 1.93, HBA 9, HBD 1, PSA 105.7, QED 0.49
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CNC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: JUMFLEBVAOKXJD-KNGZZHKESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 468.52, ALogP 1.75, HBA 6, HBD 2, PSA 75.72, QED 0.7
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: KDPQVUPTHMDGPZ-BLWUDHNPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.55, ALogP 2.09, HBA 6, HBD 1, PSA 66.93, QED 0.71
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCc1ccc2c(c1)OCO2
InChIKey: BNUGFTIAABBIQD-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.42, ALogP 0.49, HBA 7, HBD 3, PSA 139.73, QED 0.51
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc2c(c1)OCO2
InChIKey: FYDNXJYKXYDURX-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.39, ALogP 0.44, HBA 7, HBD 3, PSA 139.73, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC
InChIKey: JIEHGUOAFNCSTK-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.43, ALogP 1.45, HBA 7, HBD 3, PSA 139.73, QED 0.5
Compound (SMILES): N#Cc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: BBHKZIPPNNSNSM-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.42, ALogP 0.98, HBA 6, HBD 3, PSA 145.06, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: AGPDVDUBPJFKEB-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.43, ALogP 1.11, HBA 6, HBD 3, PSA 130.5, QED 0.51
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc2c(c1)OCO2
InChIKey: KSIQGXZWXVTWAY-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.42, ALogP 0.83, HBA 7, HBD 3, PSA 139.73, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(O)c(O)c1
InChIKey: JDZSBINUWTYMEX-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.4, ALogP 0.52, HBA 7, HBD 5, PSA 161.73, QED 0.36
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)Nc1ccc2c(c1)OCO2
InChIKey: BTALFECIOLUMOE-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.39, ALogP 1.16, HBA 7, HBD 3, PSA 139.73, QED 0.56
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1cccc(F)c1
InChIKey: JBPBSMMMIQIUPD-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 1.25, HBA 5, HBD 3, PSA 121.27, QED 0.56
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCc1ccc2c(c1)OCO2
InChIKey: BLUZIJKEAJQZAA-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.44, ALogP 0.88, HBA 7, HBD 3, PSA 139.73, QED 0.48
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCCc1ccc2c(c1)OCO2
InChIKey: FGSGYCVWJAPRRX-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.47, ALogP 1.27, HBA 7, HBD 3, PSA 139.73, QED 0.42
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1cccc(C(F)(F)F)c1
InChIKey: RGWYFCFQCLEFQF-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.4, ALogP 2.12, HBA 5, HBD 3, PSA 121.27, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(Cl)cc1
InChIKey: OFUODTIIFXJCNC-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.85, ALogP 1.76, HBA 5, HBD 3, PSA 121.27, QED 0.55
Compound (SMILES): Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: JEEPELDBGRDRTF-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.43, ALogP 1.41, HBA 5, HBD 3, PSA 121.27, QED 0.56
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIKey: QNHOZZHLZQCIPU-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.46, ALogP 2.06, HBA 6, HBD 2, PSA 110.41, QED 0.65
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)Nc1ccccc1F
InChIKey: OORXTHYSMDFUOU-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.37, ALogP 1.57, HBA 5, HBD 3, PSA 121.27, QED 0.6
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(O)cc1
InChIKey: BNGURAGFNRFJQK-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 0.81, HBA 6, HBD 4, PSA 141.5, QED 0.47
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(C(F)(F)F)cc1
InChIKey: GVXMGFVHPBDGPY-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.4, ALogP 2.12, HBA 5, HBD 3, PSA 121.27, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccccc1Cl
InChIKey: FXLHKEPSOMITDC-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.85, ALogP 1.76, HBA 5, HBD 3, PSA 121.27, QED 0.55
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1cccc(Cl)c1
InChIKey: KUKZUWRHOHLCCO-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.85, ALogP 1.76, HBA 5, HBD 3, PSA 121.27, QED 0.55
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCO2)NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIKey: ATZXPFIMBGOOFM-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.39, ALogP 1.08, HBA 7, HBD 3, PSA 139.73, QED 0.58
Compound (SMILES): COc1ccc(CCNC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC
InChIKey: TXVCWDBCQVEUNW-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.51, ALogP 1.56, HBA 7, HBD 3, PSA 139.73, QED 0.37
Compound (SMILES): COc1ccccc1CNC(=O)CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIKey: ACZPMJGSOBNLFC-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.46, ALogP 1.5, HBA 6, HBD 3, PSA 130.5, QED 0.45
Compound (SMILES): O=C(CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCc1ccc(O)cc1
InChIKey: LKAIJFASZXMVLA-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.46, ALogP 1.24, HBA 6, HBD 4, PSA 141.5, QED 0.38
Compound (SMILES): COc1ccc(CCNC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: LFNCQXCGGLILPQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.49, ALogP 1.55, HBA 6, HBD 3, PSA 130.5, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1
InChIKey: RDTONLWFDGWBHH-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.46, ALogP 1.84, HBA 7, HBD 3, PSA 139.73, QED 0.44
Compound (SMILES): O=C(CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1cccc(F)c1
InChIKey: UPQVZBICKSWHFS-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.42, ALogP 1.64, HBA 5, HBD 3, PSA 121.27, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1
InChIKey: KXDCRVVOJGJMFL-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.49, ALogP 1.51, HBA 7, HBD 3, PSA 139.73, QED 0.4
Compound (SMILES): O=C(CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc2c(c1)OCO2
InChIKey: ODVMWVHVYYBSRJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.44, ALogP 1.22, HBA 7, HBD 3, PSA 139.73, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC
InChIKey: LPEYLMKSBVROIS-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.49, ALogP 1.51, HBA 7, HBD 3, PSA 139.73, QED 0.4
Compound (SMILES): O=C(CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)Nc1ccccc1Cl
InChIKey: YUDQICCVFLQCCW-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.85, ALogP 2.47, HBA 5, HBD 3, PSA 121.27, QED 0.52
Compound (SMILES): Cc1ccccc1CNC(=O)CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIKey: VFLAYYKPLZIEFS-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.46, ALogP 1.8, HBA 5, HBD 3, PSA 121.27, QED 0.5