lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)NC5CC5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIKey: NLNIZBXJXWGGBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 597.77, ALogP 3.09, HBA 9, HBD 2, PSA 120, QED 0.43
Compound (SMILES): CN1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIKey: IHBUIHVFHMETRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 570.72, ALogP 4.51, HBA 9, HBD 2, PSA 98.75, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIKey: MDAFZGAXBHQRNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 634.79, ALogP 3.84, HBA 10, HBD 2, PSA 132.89, QED 0.31
Compound (SMILES): CN1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIKey: HCDQTNKVRADZCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 570.72, ALogP 4.51, HBA 9, HBD 2, PSA 98.75, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIKey: HMFRTKWUEKZJKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 634.79, ALogP 3.84, HBA 10, HBD 2, PSA 132.89, QED 0.31
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)NC(C(=O)O)c1ccc(O)c(Br)c1
InChIKey: UZKQYFNAHBRNTO-AMGKYWFPSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.26, ALogP 2.17, HBA 5, HBD 4, PSA 124.96, QED 0.5
Compound (SMILES): O=C(O)CNC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O
InChIKey: BFWSDMLXEWCOOL-LBPRGKRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 477.26, ALogP 1.03, HBA 4, HBD 5, PSA 144.83, QED 0.25
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3sccc3n2)cn1
InChIKey: OCVPDJPZJKVHFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 314.37, ALogP 1.57, HBA 8, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)NC(C(=O)O)c1cc(Br)c(O)c(Br)c1
InChIKey: DERGPJYUTVHDMK-PXYINDEMSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 496.15, ALogP 2.93, HBA 5, HBD 4, PSA 124.96, QED 0.43
Compound (SMILES): O=C(O)CCCNC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O
InChIKey: MCRUGHVJVJAFST-AWEZNQCLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 505.31, ALogP 1.81, HBA 4, HBD 5, PSA 144.83, QED 0.22
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)NC1(C(=O)O)CC1
InChIKey: VRNHYZLBDDWTFH-ZDUSSCGKSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 503.29, ALogP 1.56, HBA 4, HBD 5, PSA 144.83, QED 0.24
Compound (SMILES): Oc1cccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)c1
InChIKey: DCQVJAZICZPUFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.42, ALogP 3.43, HBA 6, HBD 1, PSA 58.48, QED 0.78
Compound (SMILES): O=C(NCCO)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: VTZPAZFULIFFPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 425.51, ALogP 2.84, HBA 7, HBD 3, PSA 99.61, QED 0.58
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)NC(C(=O)O)c1ccc(O)c(F)c1
InChIKey: YLXIZVWHERFSEY-AMGKYWFPSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.35, ALogP 1.54, HBA 5, HBD 4, PSA 124.96, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1)NC1CC1
InChIKey: HBZPGFLLAMADHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 421.53, ALogP 4.01, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O
InChIKey: ZIXSVIBKWBBODG-STQMWFEESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 338.36, ALogP 1.19, HBA 4, HBD 5, PSA 135.96, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: VROHDVQPMGULKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 457.56, ALogP 5.37, HBA 6, HBD 2, PSA 79.38, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: FVNJBPMQWSIGJK-HNNXBMFYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 395.77, ALogP 3.69, HBA 5, HBD 1, PSA 63.58, QED 0.81
Compound (SMILES): CCC1CCC(CN)(CC(=O)O)C1
InChIKey: JUNVYYPZXPVIAH-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 185.27, ALogP 1.62, HBA 2, HBD 2, PSA 63.32, QED 0.7
Compound (SMILES): CCCC1CCC(CN)(CC(=O)O)C1
InChIKey: QIVCCEZFEVOXGN-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 199.29, ALogP 2.01, HBA 2, HBD 2, PSA 63.32, QED 0.71
Compound (SMILES): Nc1ncc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cn1
InChIKey: RQUSSQSOEJOAEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 340.41, ALogP 2.1, HBA 8, HBD 1, PSA 90.05, QED 0.76
Compound (SMILES): Oc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: QVNZNYAMDUBKRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 339.42, ALogP 3.43, HBA 6, HBD 1, PSA 58.48, QED 0.78
Compound (SMILES): CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(C(=O)c1ccccc1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: RXXTZBSQDZRMAN-LJAQVGFWSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 635.16, ALogP 7.58, HBA 5, HBD 1, PSA 88.84, QED 0.16
Compound (SMILES): CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(C(=O)C(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: DGQYEDIUARKQLY-SANMLTNESA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 615.17, ALogP 7.58, HBA 5, HBD 1, PSA 88.84, QED 0.2
Compound (SMILES): CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(CC(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: RQYQTTBFZQRGEJ-MHZLTWQESA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 587.16, ALogP 7.55, HBA 4, HBD 1, PSA 71.77, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: JHFMJPGATWYJDY-HHHXNRCGSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 677.31, ALogP 9.63, HBA 6, HBD 1, PSA 81, QED 0.18
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCC(O)c3ccc(F)cc3)cc12
InChIKey: NDTBWCVEHWJXFC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 584.15, ALogP 8.14, HBA 5, HBD 2, PSA 71.69, QED 0.18
Compound (SMILES): CC(=O)N[C@H](COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: ZCMYCXPFIITCJF-MUUNZHRXSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 607.22, ALogP 8.14, HBA 5, HBD 2, PSA 80.56, QED 0.17
Compound (SMILES): CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)cc(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: MWWOHSWKLHEGSU-SANMLTNESA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 531.05, ALogP 6.35, HBA 4, HBD 1, PSA 71.77, QED 0.29
Compound (SMILES): CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(C(=O)C(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: DJIUUFLBCJTONF-SANMLTNESA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 601.14, ALogP 7.19, HBA 5, HBD 1, PSA 88.84, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: JHFMJPGATWYJDY-MHZLTWQESA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 677.31, ALogP 9.63, HBA 6, HBD 1, PSA 81, QED 0.18
Compound (SMILES): CCC(=O)N1CCC[C@H]1COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: UCDURHZLCHHUOW-QHCPKHFHSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 585.21, ALogP 7.67, HBA 5, HBD 1, PSA 71.77, QED 0.25
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OC[C@@H]3CCCN3S(C)(=O)=O)cc12
InChIKey: JRLMGDHOCCVCQR-QFIPXVFZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 607.24, ALogP 6.69, HBA 6, HBD 1, PSA 88.84, QED 0.26
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OC[C@@H]3Cc4ccccc4N3)cc12
InChIKey: UYURHYBBVZLRBP-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 577.19, ALogP 8.3, HBA 5, HBD 2, PSA 63.49, QED 0.2
Compound (SMILES): CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: HDOVLJSWFVNUOQ-SANMLTNESA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 619.23, ALogP 8.24, HBA 5, HBD 1, PSA 71.77, QED 0.19
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OC[C@@H]3CCCN3C(=O)C3CC3)cc12
InChIKey: SHTHCLCPHKDIRH-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 597.22, ALogP 7.67, HBA 5, HBD 1, PSA 71.77, QED 0.24
Compound (SMILES): CC(C)C(=O)N1CCC[C@H]1COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: TYHITTOVFUIEAW-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 599.24, ALogP 7.91, HBA 5, HBD 1, PSA 71.77, QED 0.24
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OC[C@@H]3CCCN3C(=O)c3ccccc3)cc12
InChIKey: CZMJSUUPFMVBBO-MHZLTWQESA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 633.25, ALogP 8.57, HBA 5, HBD 1, PSA 71.77, QED 0.18
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)c3ccc(F)cc3)cc12
InChIKey: MQYFYSIYLNGLBK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 582.14, ALogP 8.29, HBA 5, HBD 1, PSA 68.53, QED 0.15
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCC(N)=O)cc12
InChIKey: LSAUJWASMPVJKC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 503.06, ALogP 5.75, HBA 5, HBD 2, PSA 94.55, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: WWIOHGHMZYZZAI-XMMPIXPASA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 1805 nM (pChEMBL 5.739999771118164)
Descriptors: MW 629.26, ALogP 8.67, HBA 6, HBD 1, PSA 81, QED 0.24
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OC[C@@H]3CCC(=O)N3)cc12
InChIKey: DYVQEUAKSHNAPV-FQEVSTJZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 543.13, ALogP 6.54, HBA 5, HBD 2, PSA 80.56, QED 0.3
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OC[C@@H]3CCCN3)cc12
InChIKey: KFWAJHHTMWQDSK-NRFANRHFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.15, ALogP 7.02, HBA 5, HBD 2, PSA 63.49, QED 0.29
Compound (SMILES): Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCc2ccccc2)cc1
InChIKey: YPQIFCODFNOMDY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.52, ALogP 5.58, HBA 1, HBD 1, PSA 36.1, QED 0.48
Compound (SMILES): CC(=O)N1CCC[C@H]1COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: ONMFPOSJGZYMQU-QHCPKHFHSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 571.18, ALogP 7.28, HBA 5, HBD 1, PSA 71.77, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: WWIOHGHMZYZZAI-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 1114 nM (pChEMBL 5.949999809265137)
Descriptors: MW 629.26, ALogP 8.67, HBA 6, HBD 1, PSA 81, QED 0.24
Compound (SMILES): CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(Cc1ccccc1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: XDJAJMMEYDGRSD-PMERELPUSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 621.18, ALogP 7.94, HBA 4, HBD 1, PSA 71.77, QED 0.17
Compound (SMILES): CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(CCC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: NGKMJQHMKWIGRW-NDEPHWFRSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 615.21, ALogP 8.33, HBA 4, HBD 1, PSA 71.77, QED 0.19
Compound (SMILES): CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c([S+]([O-])C(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: RSVONCQLRLKDFH-CSECJMROSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 635.23, ALogP 7.26, HBA 5, HBD 1, PSA 94.83, QED 0.2
Compound (SMILES): CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(S(=O)(=O)C(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: WHLUEMFKZGNWOK-SANMLTNESA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 651.23, ALogP 6.93, HBA 6, HBD 1, PSA 105.91, QED 0.21
Compound (SMILES): CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(-c2ccc(F)cn2)cc1
InChIKey: FOEZFFOVGFHBGT-PMERELPUSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 679.86, ALogP 8.79, HBA 6, HBD 1, PSA 84.66, QED 0.15
Compound (SMILES): COc1nc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)cs1
InChIKey: DKNZCCXWLGRSDV-NDEPHWFRSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 697.92, ALogP 8.72, HBA 8, HBD 1, PSA 93.89, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)cn1
InChIKey: PBAGJSTZLCRKDP-HKBQPEDESA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 691.89, ALogP 8.66, HBA 7, HBD 1, PSA 93.89, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1
InChIKey: PNRYTEARGINAOS-PMERELPUSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 691.89, ALogP 8.66, HBA 7, HBD 1, PSA 93.89, QED 0.14
Compound (SMILES): COC1=CC=C(c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)NN1
InChIKey: MUJIRJPENBHUAI-LJAQVGFWSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 694.9, ALogP 7.53, HBA 8, HBD 3, PSA 105.06, QED 0.14
Compound (SMILES): COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1
InChIKey: VYXWHVDEWWHDLH-LJAQVGFWSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN derived membrane
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 692.88, ALogP 8.06, HBA 8, HBD 1, PSA 106.78, QED 0.14
Compound (SMILES): O=C1C=CC(=O)N1Cc1ccc(Cl)cc1Cl
InChIKey: JXYBJWRRPPRRHO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A expressed in rat spinal cord neuron assessed as cleavage of target protein SNAP25 at 62.5 uM
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 256.09, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CCCCCc1ccc(C(=O)NO)cc1
InChIKey: ICJGSZVCVZYRLB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 207.27, ALogP 2.54, HBA 2, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)C(C)(C)C)cc(S(=O)(=O)N2CCOCC2)c1C
InChIKey: IALHRRNWTXYGFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 354.47, ALogP 2.31, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)C(C)(C)O)cc(S(=O)(=O)N2CCOCC2)c1C
InChIKey: SWSCUCMHMFJEHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 356.44, ALogP 1.03, HBA 5, HBD 2, PSA 95.94, QED 0.84
Compound (SMILES): COCCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: YRTVHZBQEHZOIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.53, ALogP 2.33, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)N2CCOCC2)c1C
InChIKey: GOJRXPJKDWGTKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 462.41, ALogP 3.39, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: PKRUKJFKTCSMRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.5, ALogP 2.7, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CNc1ccccc1C(=O)N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: ODTZRFAHSKFBJK-LZDVPDMXSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor catalytic domain by radiometric assay
Measurement: Ki = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 706.27, ALogP 1.09, HBA 14, HBD 8, PSA 290.8, QED 0.1
Compound (SMILES): CCCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NJAXNCYAIWEOKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 382.53, ALogP 3.09, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCCCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: SCWPZBKWRIIRRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.55, ALogP 3.48, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CCC(C)(C)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: SEYSLONIIXMSPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 354.47, ALogP 2.39, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIKey: OUEUGNDVXXIJIF-NMFUWQPSSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor catalytic domain by radiometric assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 616.31, ALogP -0.31, HBA 15, HBD 7, PSA 288.52, QED 0.13
Compound (SMILES): Cc1cc(NC(=O)C2C(C)(C)C2(C)C)cc(S(=O)(=O)N2CCOCC2)c1C
InChIKey: NROWJKQDSUNENA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.54, ALogP 2.95, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)C(C)(C)c2ccccc2)cc(S(=O)(=O)N2CCOCC2)c1C
InChIKey: NASVZUCQYPICMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.54, ALogP 3.24, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1cc(S(C)(=O)=O)cc2c1NNC(C(N)=O)=C2Nc1cncc(Cl)c1
InChIKey: OPTOZNGSDZJUIK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain by scintillation proximity assay
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 393.86, ALogP 1.64, HBA 7, HBD 4, PSA 126.21, QED 0.62
Compound (SMILES): CC(C)CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIKey: GVRZRZLXJQOUEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 449.57, ALogP 4.49, HBA 3, HBD 2, PSA 57.36, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(C[C@@H]4c4ccc([N+](=O)[O-])cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: AWNRNVHRUCSKRX-FGYBOQAASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 3.99, HBA 6, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): O=C1NCCc2cc(F)c3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIKey: SBPGNMNSCJJZOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.54, ALogP 4.38, HBA 3, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): CCn1nccc1NC1=C(C(N)=O)NNc2c(C)cc(S(=O)(=O)CC)cc21
InChIKey: VVHRRMNMSDWQAI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain by scintillation proximity assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 390.47, ALogP 1.2, HBA 8, HBD 4, PSA 131.14, QED 0.58
Compound (SMILES): O=C1NCCc2cc(F)c3c(c21)CC(NCCCc1c[nH]c2ccc(F)cc12)CO3
InChIKey: NFJKAVIMGUBTOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.45, ALogP 3.26, HBA 3, HBD 3, PSA 66.15, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2NC(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC
InChIKey: CRHUEJTVQJBKIR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 610.71, ALogP 6.22, HBA 7, HBD 3, PSA 110.39, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: KNHAPSGCAQJAPG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 580.64, ALogP 5.72, HBA 7, HBD 2, PSA 123.04, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: UXDKFOLHVRBYPP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 595.66, ALogP 6.11, HBA 7, HBD 3, PSA 135.07, QED 0.15
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(Nc1cncc(Cl)c1)=C(C(N)=O)NN2
InChIKey: YYLFWYFMLMYJBL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain by scintillation proximity assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 379.83, ALogP 1.33, HBA 7, HBD 4, PSA 126.21, QED 0.63
Compound (SMILES): O=C1NCCc2ccc3c(c21)CC(NCCCc1c[nH]c2ccc(F)cc12)CO3
InChIKey: BGGVCPBLHFFERX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 393.46, ALogP 3.12, HBA 3, HBD 3, PSA 66.15, QED 0.58
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2c(c1)C(Nc1cncc(F)c1)=C(C(N)=O)NN2
InChIKey: OEMRJINVUVEERT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain by scintillation proximity assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 405.46, ALogP 1.99, HBA 7, HBD 4, PSA 126.21, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cc(F)c2c(c1)C(Nc1cncc(F)c1)=C(C(N)=O)NN2
InChIKey: ZJPHTWJJINLSPO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain by scintillation proximity assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 381.36, ALogP 0.96, HBA 7, HBD 4, PSA 126.21, QED 0.62
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)cc3c(c2C1)C(=O)NCC3
InChIKey: BNXCKNFYLODKCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.51, ALogP 3.99, HBA 3, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIKey: KMLCAXOEHCQJRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.49, ALogP 3.46, HBA 3, HBD 2, PSA 57.36, QED 0.68
Compound (SMILES): Cc1cc(S(C)(=O)=O)cc2c(Nc3cccc(C#N)c3)c(C(N)=O)c(=O)[nH]c12
InChIKey: GAYKGDPZVZGEJI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.43, ALogP 1.95, HBA 6, HBD 3, PSA 145.91, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(C[C@@H]4c4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: QMPVAJYKJRMMQD-FGYBOQAASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.53, ALogP 4.08, HBA 4, HBD 0, PSA 30.93, QED 0.71
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1ccccc1
InChIKey: PVDBTCWXKNGYRQ-KENNDZPLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.53, ALogP 4.08, HBA 4, HBD 0, PSA 30.93, QED 0.71
Compound (SMILES): CC(C)N(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIKey: FLYMLAQXBDNKOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.54, ALogP 4.24, HBA 3, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): Cc1cc(S(C)(=O)=O)cc2c1NNC(C(N)=O)=C2Nc1cccc(C#N)c1
InChIKey: FEBQLBUJHKWGKS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 383.43, ALogP 1.47, HBA 7, HBD 4, PSA 137.11, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(C[C@@H]4c4cccc([N+](=O)[O-])c4)[C@@H](C2)N(C)CC[C@]315
InChIKey: QKKWFNMREKYPDW-FGYBOQAASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 3.99, HBA 6, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIKey: LMUXZZKASYSVCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.54, ALogP 4.24, HBA 3, HBD 2, PSA 57.36, QED 0.58
Compound (SMILES): O=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3
InChIKey: VJOZSFVCVHBZFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 447.55, ALogP 4.38, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1cccc([N+](=O)[O-])c1
InChIKey: VWQZGDTVUHHSDR-KENNDZPLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 460.53, ALogP 3.99, HBA 6, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1ccc([N+](=O)[O-])cc1
InChIKey: KEMVZBGXSZOVDL-KENNDZPLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 460.53, ALogP 3.99, HBA 6, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIKey: GSAFRMKQXDFZBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.52, ALogP 3.85, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): O=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIKey: DDZGEVLBLXIJKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.55, ALogP 4.24, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): O=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CCC(F)(F)F)CO3
InChIKey: SPGIAGWDWLGCMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 489.51, ALogP 4.78, HBA 3, HBD 2, PSA 57.36, QED 0.47
Compound (SMILES): Cc1cc(S(C)(=O)=O)cc2c1NNC(C(N)=O)=C2Nc1cncc(F)c1
InChIKey: HWJHYNTUPKSXPN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain by scintillation proximity assay
Measurement: IC50 < 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 377.4, ALogP 1.13, HBA 7, HBD 4, PSA 126.21, QED 0.63
Compound (SMILES): N#Cc1c(-c2ccc(OCc3ccccc3)cc2)ccn2c(CC(F)(F)F)cnc12
InChIKey: XCHLXDQWONTODB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.4, ALogP 5.56, HBA 4, HBD 0, PSA 50.32, QED 0.44
Compound (SMILES): N#Cc1c(-c2ccc(NC3CC3)c(Cl)c2)ccn2c(CC(F)(F)F)cnc12
InChIKey: IIMVLDPGRVITQN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.8, ALogP 5.21, HBA 4, HBD 1, PSA 53.12, QED 0.67
Compound (SMILES): CCc1cnc2c(C#N)c(N3CCN(c4nc(C)cc(C)n4)CC3)ccn12
InChIKey: QTNIUOFRRIWJRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 361.45, ALogP 2.5, HBA 7, HBD 0, PSA 73.35, QED 0.71
Compound (SMILES): CCCc1cnc2c(C#N)c(N3CCN(c4nc(C)cc(C)n4)CC3)ccn12
InChIKey: VYPMOKKHRKTQPQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 375.48, ALogP 2.89, HBA 7, HBD 0, PSA 73.35, QED 0.7
Compound (SMILES): Cc1cc(C)nc(N2CCN(c3ccn4c(CC(F)(F)F)cnc4c3C#N)CC2)n1
InChIKey: FRILHYBVHIDOAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 415.42, ALogP 3.04, HBA 7, HBD 0, PSA 73.35, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(-c2ccn3c(CC(F)(F)F)cnc3c2C#N)cc1
InChIKey: VODBIEFPGCSQCF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 357.38, ALogP 5.28, HBA 3, HBD 0, PSA 41.09, QED 0.63
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccccc2S(C)(=O)=O)c1
InChIKey: ZTQHPDHGMFCHSE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.47, ALogP 6.42, HBA 4, HBD 0, PSA 56.26, QED 0.35
Compound (SMILES): N#Cc1c(-c2ccc(Oc3ccccc3)cc2)ccn2c(CC(F)(F)F)cnc12
InChIKey: XUEKGQFKNRTPSP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 393.37, ALogP 5.77, HBA 4, HBD 0, PSA 50.32, QED 0.44
Compound (SMILES): N#Cc1c(-c2ccc(N3CCCCC3)cc2)ccn2c(CC(F)(F)F)cnc12
InChIKey: RIVBTJDWGKVPQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 384.41, ALogP 4.97, HBA 4, HBD 0, PSA 44.33, QED 0.64
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIKey: ZVLHOXBSTALIAV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.47, ALogP 6.42, HBA 4, HBD 0, PSA 56.26, QED 0.35
Compound (SMILES): CCC(=O)N[C@H](Cc1nc2ccccc2[nH]1)C(=O)O
InChIKey: PPYOLEXNWOVAKA-SNVBAGLBSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 261.28, ALogP 1.08, HBA 3, HBD 3, PSA 95.08, QED 0.75
Compound (SMILES): COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccc(C)cc2)oc1C
InChIKey: NBQMPXDXOYWQIF-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 417.47, ALogP 3.95, HBA 5, HBD 2, PSA 97.22, QED 0.46
Compound (SMILES): COc1ccc(C2=C(c3ccco3)/C(=C/c3ccc(/C=C/C(=O)O)o3)NC2=O)cc1OC
InChIKey: ABWINQMZVXTXKC-ISIJFTFWSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.42, ALogP 4.07, HBA 6, HBD 2, PSA 111.14, QED 0.54
Compound (SMILES): COc1ccc(C2=C(c3cccs3)/C(=C/c3ccc(/C=C/C(=O)O)o3)NC2=O)cc1OC
InChIKey: YCYJQXYCJMLXOJ-ISIJFTFWSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 449.48, ALogP 4.54, HBA 6, HBD 2, PSA 98, QED 0.51
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ccn(C4CCNCC4)c3n2)c1
InChIKey: IOBPQMXNKOPXNC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 393.49, ALogP 2.35, HBA 7, HBD 2, PSA 75.44, QED 0.71
Compound (SMILES): COc1ccccc1C1=C(c2ccccc2)C(=O)N/C1=C\c1ccc(C)o1
InChIKey: WUFXZESRBCIROJ-RGEXLXHISA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 357.41, ALogP 4.68, HBA 3, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccc(C#N)cc2)oc1C
InChIKey: RHKBHLGHWLGEDX-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 428.45, ALogP 3.52, HBA 6, HBD 2, PSA 121.01, QED 0.45
Compound (SMILES): COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccc(CN)cc2)oc1C
InChIKey: RKJAMSRYNXMPBS-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.48, ALogP 3.1, HBA 6, HBD 3, PSA 123.24, QED 0.39
Compound (SMILES): O=C(CCc1cc2ccccc2[nH]1)N[C@H](Cc1nc2ccccc2[nH]1)C(=O)O
InChIKey: ZHWBKERXDYLTJJ-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.42, ALogP 2.79, HBA 3, HBD 4, PSA 110.87, QED 0.4
Compound (SMILES): COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccccc2)nn1C
InChIKey: UAXTUZUCBNKQLZ-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 403.44, ALogP 2.48, HBA 6, HBD 2, PSA 101.9, QED 0.48