lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(Cn2cc(NCCN3CCC(F)(F)CC3)nn2)cc1
InChIKey: UYXWQOJGQCLAEC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 339.36, ALogP 2.61, HBA 5, HBD 1, PSA 45.98, QED 0.88
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCNc1cn(Cc2ccc(F)cc2)nn1
InChIKey: NRWZPGMUYWHBKY-GASCZTMLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 331.44, ALogP 3.14, HBA 5, HBD 1, PSA 45.98, QED 0.88
Compound (SMILES): CCN(CC)CCNc1cn(Cc2ccccc2)nn1
InChIKey: QVKCHCWYVGDYNI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 273.38, ALogP 2.08, HBA 5, HBD 1, PSA 45.98, QED 0.8
Compound (SMILES): CN1CCN(CCNc2cn(Cc3ccccc3)nn2)CC1
InChIKey: GQUXHKZBZCDRSP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 9616 nM (pChEMBL 5.019999980926514)
Descriptors: MW 300.41, ALogP 0.99, HBA 6, HBD 1, PSA 49.22, QED 0.86
Compound (SMILES): CC(=O)N1CCN(CCNc2cn(Cc3ccc(Cl)c(Cl)c3)nn2)CC1
InChIKey: TWCQOWCGRUOCNF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 397.31, ALogP 2.21, HBA 6, HBD 1, PSA 66.29, QED 0.81
Compound (SMILES): Clc1ccc(Cn2cc(NCCCN3CCOCC3)nn2)cc1Cl
InChIKey: LZSPKWXBKYRXQL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 370.28, ALogP 2.77, HBA 6, HBD 1, PSA 55.21, QED 0.76
Compound (SMILES): Clc1ccc(-n2cc(NCCCN3CCOCC3)nn2)cc1Cl
InChIKey: NYPXMEZDHUIRNQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 356.26, ALogP 2.71, HBA 6, HBD 1, PSA 55.21, QED 0.81
Compound (SMILES): c1c(NCCN2CCOCC2)nnn1C1CCCCC1
InChIKey: COENNNYEVMKYGJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 279.39, ALogP 1.53, HBA 6, HBD 1, PSA 55.21, QED 0.89
Compound (SMILES): c1c(NCCN2CCOCC2)nnn1C12CC3CC(CC(C3)C1)C2
InChIKey: YEYVFPUAOZMEEH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 331.46, ALogP 1.95, HBA 6, HBD 1, PSA 55.21, QED 0.89
Compound (SMILES): CCN(CCN1CCOCC1)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: NAZNYMOZTIULTD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 370.28, ALogP 2.73, HBA 6, HBD 0, PSA 46.42, QED 0.78
Compound (SMILES): CCCN(CCN1CCOCC1)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: SHXHJOFONTYLEF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 384.31, ALogP 3.12, HBA 6, HBD 0, PSA 46.42, QED 0.73
Compound (SMILES): CCN(CCN1CCOCC1)c1cn(C23CC4CC(CC(C4)C2)C3)nn1
InChIKey: YWUCYDLHHYYQRZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.52, ALogP 2.36, HBA 6, HBD 0, PSA 46.42, QED 0.78
Compound (SMILES): CC(=O)N(CCN1CCOCC1)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: ZRARDUFHMZPWRE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 384.27, ALogP 2.26, HBA 6, HBD 0, PSA 63.49, QED 0.79
Compound (SMILES): CC(=O)N(CCN1CCOCC1)c1cn(Cc2ccc(Cl)c(Cl)c2)nn1
InChIKey: VKKFDQQGRQVELU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 398.29, ALogP 2.32, HBA 6, HBD 0, PSA 63.49, QED 0.75
Compound (SMILES): CS(=O)(=O)N(CCN1CCOCC1)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: HFHVMTOKKKUYDG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 420.32, ALogP 1.67, HBA 7, HBD 0, PSA 80.56, QED 0.71
Compound (SMILES): CCCNC(=S)N(CCN1CCOCC1)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: WJEUVJYUXSUMEZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 443.4, ALogP 3, HBA 6, HBD 1, PSA 58.45, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
InChIKey: NJQGFQIHQPLUNX-GFEQUFNTSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of fluorescent tracer 3'-chloro-N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carboxamide from Escherichia coli F18 full-length FimH expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs by competitive binding based fluorescence polarization assay
Measurement: Kd = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 391.81, ALogP 1.06, HBA 7, HBD 4, PSA 123.17, QED 0.61
Compound (SMILES): NC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1
InChIKey: IDLZIWXYDQEECE-GJGATLCTSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of fluorescent tracer 3'-chloro-N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carboxamide from Escherichia coli F18 full-length FimH expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs by competitive binding based fluorescence polarization assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 375.38, ALogP -0.37, HBA 7, HBD 5, PSA 142.47, QED 0.48
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2CCc3ccccc32)C1
InChIKey: WUHVASUBTOYMAX-BPMXUHRXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.61, ALogP 5.22, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3ccccc32)C1
InChIKey: UWLFDJDQKPSFNN-JBGVBMOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 470.58, ALogP 6.06, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): Cc1cccc2c1CCC2N[C@@H]1CC[C@@](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIKey: HKLUAHZYOIXROA-ZRNCVZAUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.61, ALogP 6.37, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3c(N)cccc32)C1
InChIKey: BVRCFNNNHMHEGN-LSPMSWQKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 485.59, ALogP 5.64, HBA 3, HBD 2, PSA 58.36, QED 0.55
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3c(C#N)cccc32)C1
InChIKey: AXHRCHHCHLDMOV-ZRNCVZAUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 495.59, ALogP 5.93, HBA 3, HBD 1, PSA 56.13, QED 0.57
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3c(O)cccc32)C1
InChIKey: MLNQRUMNJMWQLR-XIAQZKNVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486.58, ALogP 5.77, HBA 3, HBD 2, PSA 52.57, QED 0.58
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3cc(F)ccc32)C1
InChIKey: IFPPFUMQJRCRHP-JBGVBMOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 488.57, ALogP 6.2, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3cc(Cl)ccc32)C1
InChIKey: PUUFKSMTLDKTHL-JBGVBMOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 505.02, ALogP 6.72, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3cc(Br)ccc32)C1
InChIKey: QYDUEIJZRKTNKN-JBGVBMOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 549.48, ALogP 6.82, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3cc(I)ccc32)C1
InChIKey: BHLBJCDZJLBHJT-JBGVBMOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 596.48, ALogP 6.67, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3cc(C(F)(F)F)ccc32)C1
InChIKey: AONRERQBBIHFMX-JBGVBMOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 538.58, ALogP 7.08, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)C(N[C@@H]1CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C1)CC2
InChIKey: JOGCMTOEJFSKKV-VTBJCVEASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 484.61, ALogP 6.37, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3ccc(C#N)cc32)C1
InChIKey: ZYAHDUHFCFWVMK-VTBJCVEASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.59, ALogP 5.93, HBA 3, HBD 1, PSA 56.13, QED 0.57
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3ccc(Cl)cc32)C1
InChIKey: XXRXVKFWWCNTPS-JBGVBMOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 505.02, ALogP 6.72, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(N[C@@H]1CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C1)CC2
InChIKey: ALAFKUKJPKPIMA-PGZFUSPZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 530.63, ALogP 6.08, HBA 4, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): O=C(CCCCN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: VKJSVLBZCFXNIE-HNQUOIGGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using Z'LYTETry6 peptide substrate after 1 hr by microplate reader
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 473.58, ALogP 4.7, HBA 7, HBD 3, PSA 99.61, QED 0.21
Compound (SMILES): O=C(CCCCCN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: HORXOQNHKZICIO-GORDUTHDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using Z'LYTETry6 peptide substrate after 1 hr by microplate reader
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 487.6, ALogP 5.09, HBA 7, HBD 3, PSA 99.61, QED 0.19
Compound (SMILES): O=C(CCCCCCN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: ZIPPYYQACBCRLZ-ZZXKWVIFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using Z'LYTETry6 peptide substrate after 1 hr by microplate reader
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 501.63, ALogP 5.48, HBA 7, HBD 3, PSA 99.61, QED 0.17
Compound (SMILES): O=C(CCCCC(=O)N1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: PHSIYDUUMNRJIN-DAFODLJHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using Z'LYTETry6 peptide substrate after 1 hr by microplate reader
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 501.59, ALogP 4.62, HBA 7, HBD 3, PSA 116.68, QED 0.2
Compound (SMILES): O=C(CCCCCCC(=O)N1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: IJOMTTFPAOSPTO-ZZXKWVIFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using Z'LYTETry6 peptide substrate after 1 hr by microplate reader
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 529.64, ALogP 5.4, HBA 7, HBD 3, PSA 116.68, QED 0.16
Compound (SMILES): O=C(CCCCCCCC(=O)N1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: BHOCOSOMLRVDBJ-QPJJXVBHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using Z'LYTETry6 peptide substrate after 1 hr by microplate reader
Measurement: IC50 = 1475 nM (pChEMBL 5.829999923706055)
Descriptors: MW 543.67, ALogP 5.79, HBA 7, HBD 3, PSA 116.68, QED 0.14
Compound (SMILES): O=C(CCCCN1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: DRJJTDGNUBRBTN-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using Z'LYTETry6 peptide substrate after 1 hr by microplate reader
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 473.58, ALogP 4.45, HBA 7, HBD 3, PSA 99.61, QED 0.22
Compound (SMILES): O=C(CCCCCN1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: BSUODNUAOWBMLO-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using Z'LYTETry6 peptide substrate after 1 hr by microplate reader
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 487.6, ALogP 4.84, HBA 7, HBD 3, PSA 99.61, QED 0.2
Compound (SMILES): O=C(CCCCCCN1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: JYHCJPBDYPBEKW-AATRIKPKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using Z'LYTETry6 peptide substrate after 1 hr by microplate reader
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 501.63, ALogP 5.23, HBA 7, HBD 3, PSA 99.61, QED 0.18
Compound (SMILES): O=C(CCCCC(=O)N1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: DVTLFDHKOVVHMP-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using Z'LYTETry6 peptide substrate after 1 hr by microplate reader
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 501.59, ALogP 4.37, HBA 7, HBD 3, PSA 116.68, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)N1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: IBBQKUCOAKLFSA-AATRIKPKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using Z'LYTETry6 peptide substrate after 1 hr by microplate reader
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 529.64, ALogP 5.15, HBA 7, HBD 3, PSA 116.68, QED 0.17
Compound (SMILES): O=C(CCCCCCCC(=O)N1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIKey: ZGLMOHGZOVHVIU-VOTSOKGWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using Z'LYTETry6 peptide substrate after 1 hr by microplate reader
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 543.67, ALogP 5.54, HBA 7, HBD 3, PSA 116.68, QED 0.15
Compound (SMILES): COC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C
InChIKey: XXKLGHDTKDEGMY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 2.54, HBA 8, HBD 1, PSA 86.11, QED 0.73
Compound (SMILES): COCCn1cc(C)cc(Nc2ncnc3sc(C(=O)OC)c(C)c23)c1=O
InChIKey: NRKJPTFVGVSLQX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 2.65, HBA 9, HBD 1, PSA 95.34, QED 0.65
Compound (SMILES): Cc1cc(Nc2ncnc3sc(C(=O)O)c(C)c23)c(=O)n(C)c1
InChIKey: HSJFJXIKCSINLE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Binding affinity to MNK1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.37, ALogP 2.45, HBA 7, HBD 2, PSA 97.11, QED 0.77
Compound (SMILES): COCCn1cc(C)cc(Nc2ncnc3sc(C(=O)O)c(C)c23)c1=O
InChIKey: XDXKNUNXEFUWLC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 374.42, ALogP 2.56, HBA 8, HBD 2, PSA 106.34, QED 0.68
Compound (SMILES): Cc1cc(Nc2ncnc3sc(C(N)=O)c(C)c23)c(=O)n(C)c1
InChIKey: FHOJEYNXOCSTLO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.39, ALogP 1.85, HBA 7, HBD 2, PSA 102.9, QED 0.76
Compound (SMILES): CNC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C
InChIKey: BATZQGGRFMDWHJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 343.41, ALogP 2.11, HBA 7, HBD 2, PSA 88.91, QED 0.76
Compound (SMILES): CCNC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C
InChIKey: JYYABIOWHKEGMH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 357.44, ALogP 2.5, HBA 7, HBD 2, PSA 88.91, QED 0.75
Compound (SMILES): COCCNC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C
InChIKey: ZIGVXGJXOFYHOU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 387.47, ALogP 2.13, HBA 8, HBD 2, PSA 98.14, QED 0.63
Compound (SMILES): COCCCNC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C
InChIKey: TVHUSSZJFHMVIB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 401.49, ALogP 2.52, HBA 8, HBD 2, PSA 98.14, QED 0.59
Compound (SMILES): COCCn1cc(C)cc(Nc2ncnc3sc(C(N)=O)c(C)c23)c1=O
InChIKey: PMYWLIQEXKYKLI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 373.44, ALogP 1.96, HBA 8, HBD 2, PSA 112.13, QED 0.68
Compound (SMILES): COC(=O)c1sc2ncnc(Nc3ccc(=O)n(C)c3)c2c1C
InChIKey: MODNPTORBFXJNS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.37, ALogP 2.23, HBA 8, HBD 1, PSA 86.11, QED 0.74
Compound (SMILES): Cc1c(C(=O)O)sc2ncnc(Nc3ccc(=O)n(C)c3)c12
InChIKey: VFTFTXKIPLEFNR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 316.34, ALogP 2.14, HBA 7, HBD 2, PSA 97.11, QED 0.77
Compound (SMILES): Cc1c(C(N)=O)sc2ncnc(Nc3ccc(=O)n(C)c3)c12
InChIKey: CINRTWVKWZXYPY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.36, ALogP 1.54, HBA 7, HBD 2, PSA 102.9, QED 0.76
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc(C(=O)Nc3ccccc3N)cc1)CC2
InChIKey: HWTSSMIDLURKPL-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 15920 nM (pChEMBL 4.800000190734863)
Descriptors: MW 595.65, ALogP 5, HBA 8, HBD 3, PSA 138.21, QED 0.24
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc1)CC2
InChIKey: ZJQWHJDXKHHLEP-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 677.78, ALogP 6.73, HBA 9, HBD 3, PSA 138.21, QED 0.15
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cccc(C(=O)Nc3ccccc3N)c1)CC2
InChIKey: SBVUMVNNMLZQMY-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 595.65, ALogP 5, HBA 8, HBD 3, PSA 138.21, QED 0.24
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cccc(C(=O)Nc3cc(-c4cccs4)ccc3N)c1)CC2
InChIKey: ALOLAACYCYRUIP-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 677.78, ALogP 6.73, HBA 9, HBD 3, PSA 138.21, QED 0.15
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1ccc(C(=O)Nc3ccccc3N)cc1)CC2
InChIKey: HOJQCQBLATVWAW-SANMLTNESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 581.67, ALogP 5.36, HBA 8, HBD 3, PSA 121.14, QED 0.23
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc1)CC2
InChIKey: OHIVLDZJOUAGMQ-LJAQVGFWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 663.8, ALogP 7.09, HBA 9, HBD 3, PSA 121.14, QED 0.14
Compound (SMILES): COc1ccc(OC)c2c1CCC2N[C@@H]1CC[C@@](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIKey: AYCUFQQHIPKKPO-LYUOWNPOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 530.63, ALogP 6.08, HBA 4, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3cc(-c4cccc(C#N)c4)ccc32)C1
InChIKey: JFVDXTVXVHCKNR-WWNKGUCRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 571.69, ALogP 7.6, HBA 3, HBD 1, PSA 56.13, QED 0.34
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3cc(-c4ccc(C#N)cc4)ccc32)C1
InChIKey: RLNCZUUYOALZJU-WWNKGUCRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 571.69, ALogP 7.6, HBA 3, HBD 1, PSA 56.13, QED 0.34
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c1
InChIKey: APPSTWKASLEFLV-VJVBZRJBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 576.7, ALogP 7.74, HBA 3, HBD 1, PSA 41.57, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)cc1
InChIKey: OKHWONPCPOWIAL-VJVBZRJBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 576.7, ALogP 7.74, HBA 3, HBD 1, PSA 41.57, QED 0.33
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3cc(-c4cccnc4)ccc32)C1
InChIKey: ANARUSDEEXNZJU-LSUJFNKPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 547.67, ALogP 7.12, HBA 3, HBD 1, PSA 45.23, QED 0.37
Compound (SMILES): COc1cncc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c1
InChIKey: WCPNGDHETMPBSE-RXWNCDSGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 577.69, ALogP 7.13, HBA 4, HBD 1, PSA 54.46, QED 0.34
Compound (SMILES): CCOc1cncc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c1
InChIKey: IVOYYBFJNXIZQL-VJVBZRJBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 591.72, ALogP 7.52, HBA 4, HBD 1, PSA 54.46, QED 0.31
Compound (SMILES): COc1cc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)ccn1
InChIKey: JMNLEMACSJXEOI-IDGKNORKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 577.69, ALogP 7.13, HBA 4, HBD 1, PSA 54.46, QED 0.34
Compound (SMILES): COc1cc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c(F)cn1
InChIKey: MADSOGIZPZGDBU-PBXWGIMJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 595.68, ALogP 7.27, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): CC1CC(N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c2ccccc21
InChIKey: OPSHCKPEHAHTHC-WZOLUFRESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 484.61, ALogP 6.62, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CC1CC(N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c2ccc(Br)cc21
InChIKey: XVLPHLABYJZKGZ-CXROUHMISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.5, ALogP 7.39, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): COc1cc2c(cc1Br)CCC2N[C@@H]1CC[C@@](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIKey: GIZBLHTXSSIYHP-IHCHDWFBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 579.5, ALogP 6.83, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): COc1cc2c(cc1Br)C(C)CC2N[C@@H]1CC[C@@](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIKey: UXFGCCXECAOESJ-PHZQMMEXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 593.53, ALogP 7.39, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CCC1CC(N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c2cc(OC)c(Br)cc21
InChIKey: HRFPOOBZYGYGFI-JOBCJAIHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 607.56, ALogP 7.78, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N[C@@H]2CCc3cc(Br)ccc32)C1
InChIKey: QYDUEIJZRKTNKN-HYZYYIOASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 549.48, ALogP 6.82, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N[C@H]2CCc3cc(Br)ccc32)C1
InChIKey: QYDUEIJZRKTNKN-NIYJGHKDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 549.48, ALogP 6.82, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N[C@H]2C[C@@H](C)c3cc(Br)ccc32)C1
InChIKey: XVLPHLABYJZKGZ-YFWZTWDESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.5, ALogP 7.39, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N[C@H]2C[C@H](C)c3cc(Br)ccc32)C1
InChIKey: XVLPHLABYJZKGZ-JGFCEZIUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 563.5, ALogP 7.39, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N[C@@H]2C[C@@H](C)c3cc(Br)ccc32)C1
InChIKey: XVLPHLABYJZKGZ-VHELMSOXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 563.5, ALogP 7.39, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N[C@@H]2C[C@H](C)c3cc(Br)ccc32)C1
InChIKey: XVLPHLABYJZKGZ-JPCOABQZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 563.5, ALogP 7.39, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): [N-]=[N+]=N[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIKey: SAVHTXGSGYWUMZ-JVZYCSMKSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of Dengue virus 2 NS5 full length RdRp activity using RNA as template/primer assessed as inhibition of [alpha3P]GTP incorporation by SDS-PAGE analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 524.17, ALogP -1.57, HBA 14, HBD 7, PSA 319.18, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SZPHIGTVCQCUOM-NZPOSQPQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by Cheng-Prusoff equation analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1515.79
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIKey: JBNSHIKLHTWOLJ-BJXAQNDDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by Cheng-Prusoff equation analysis
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1481.77
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1cccc(C(=O)Nc3cc(-c4cccs4)ccc3N)c1)CC2
InChIKey: SEHZWARTKKUTQR-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 663.8, ALogP 7.09, HBA 9, HBD 3, PSA 121.14, QED 0.14
Compound (SMILES): O=c1oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc2c2c1CCCC2
InChIKey: OSIQHLHPEJAMTO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 158.96 nM (pChEMBL 6.800000190734863)
Descriptors: MW 566.75, ALogP 5.6, HBA 7, HBD 1, PSA 70.84, QED 0.21
Compound (SMILES): Nc1cc(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: SDXXOBJFUGAGFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 70.66 nM (pChEMBL 7.150000095367432)
Descriptors: MW 527.67, ALogP 4.3, HBA 8, HBD 2, PSA 96.86, QED 0.25
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: JEVDJCMWVBWXEC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 216.23 nM (pChEMBL 6.670000076293945)
Descriptors: MW 588.75, ALogP 6.39, HBA 7, HBD 1, PSA 70.84, QED 0.15
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: KSBYNLFEJIVFPB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 149.34 nM (pChEMBL 6.829999923706055)
Descriptors: MW 580.65, ALogP 5.74, HBA 7, HBD 1, PSA 70.84, QED 0.2
Compound (SMILES): CCOc1cc(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: FZVNQFHQTVISSR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 86.59 nM (pChEMBL 7.059999942779541)
Descriptors: MW 556.71, ALogP 5.12, HBA 8, HBD 1, PSA 80.07, QED 0.2
Compound (SMILES): COc1cc(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: BCVGDFVUHQSRKG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 115.63 nM (pChEMBL 6.940000057220459)
Descriptors: MW 542.68, ALogP 4.73, HBA 8, HBD 1, PSA 80.07, QED 0.23
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: GDFJHAWHVPWSSH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 72.56 nM (pChEMBL 7.139999866485596)
Descriptors: MW 561.13, ALogP 5.68, HBA 7, HBD 1, PSA 70.84, QED 0.21
Compound (SMILES): Cc1c(C)c2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2oc1=O
InChIKey: QXXGDBDNPIPTRF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 80.72 nM (pChEMBL 7.090000152587891)
Descriptors: MW 540.71, ALogP 5.34, HBA 7, HBD 1, PSA 70.84, QED 0.23
Compound (SMILES): Cc1cc2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2oc1=O
InChIKey: LSWKLICEAUQVMA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 54.99 nM (pChEMBL 7.260000228881836)
Descriptors: MW 526.68, ALogP 5.03, HBA 7, HBD 1, PSA 70.84, QED 0.24
Compound (SMILES): Cc1cc(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: SMGUTCNZXGIUCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 50.76 nM (pChEMBL 7.289999961853027)
Descriptors: MW 526.68, ALogP 5.03, HBA 7, HBD 1, PSA 70.84, QED 0.24
Compound (SMILES): O=c1ccc2ccc(OCCCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: ORSILIXUUUCZAS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 38.49 nM (pChEMBL 7.420000076293945)
Descriptors: MW 568.76, ALogP 6.28, HBA 7, HBD 1, PSA 70.84, QED 0.15
Compound (SMILES): O=c1ccc2ccc(OCCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: TWJIVHLWRFWASS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 41.82 nM (pChEMBL 7.380000114440918)
Descriptors: MW 554.74, ALogP 5.89, HBA 7, HBD 1, PSA 70.84, QED 0.17
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: IWYTZZGVDJBXMG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 23.04 nM (pChEMBL 7.639999866485596)
Descriptors: MW 540.71, ALogP 5.5, HBA 7, HBD 1, PSA 70.84, QED 0.2