lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(Br)cc(OC)c1OC)CC2
InChIKey: GSHZYENJHIPEJJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human dopamine receptor D4 using [125I]IABN as radioligand
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 479.37, ALogP 3.27, HBA 6, HBD 1, PSA 69.26, QED 0.63
Compound (SMILES): COc1cc(Br)cc(C(=O)NCCN2CCc3ccccc3C2)c1OC
InChIKey: PWXJESIQWPYCPX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human dopamine receptor D4 using [125I]IABN as radioligand
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 419.32, ALogP 3.25, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): c1ccc(CNCCOc2cccc3[nH]ccc23)cc1
InChIKey: ZEHDEZWEFBOGNZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D4.4 expressed in CHO cell membranes
Measurement: Ki = 230.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 266.34, ALogP 3.34, HBA 2, HBD 2, PSA 37.05, QED 0.67
Compound (SMILES): O=S(=O)(O)OC(COc1nc2ccccc2s1)Cc1ccccc1
InChIKey: RVCARJPDEKDNRA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 3.11, HBA 6, HBD 1, PSA 85.72, QED 0.65
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4ccccc4)CC3)ccc21
InChIKey: DGHMFEZDVIXRST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.49, ALogP 2.96, HBA 5, HBD 0, PSA 28.48, QED 0.72
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): O=C(CCCCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: CTIRDQCDXVGUSG-IBGZPJMESA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 357.88, ALogP 3.93, HBA 2, HBD 1, PSA 46.17, QED 0.52
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: YJPWVCIGSHWNON-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 494.47, ALogP 5.9, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): O=C1Cc2c(OCCNCc3ccc(F)cc3)ccc(Cl)c2N1
InChIKey: LYCHDJRJSBEWKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 6564 nM (pChEMBL 5.179999828338623)
Descriptors: MW 334.78, ALogP 3.14, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): CN(CCOc1ccc(Cl)c2c1CC(=O)N2)Cc1ccccc1
InChIKey: KNYXWJRBLXUOLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 330.81, ALogP 3.35, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(NC[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: BNMRZXAWYGJIEE-HNAYVOBHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 534.52, ALogP 2.77, HBA 8, HBD 7, PSA 193.49, QED 0.21
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: ZOGSVRRXRLSQNC-HNAYVOBHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 535.51, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.18
Compound (SMILES): CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIKey: SAADBVWGJQAEFS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.89, ALogP 4, HBA 3, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(CCCCc1ccoc1)OS(=O)(=O)O
InChIKey: RDPFYUHFTUBDDI-MKWDMZHOSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 438.63, ALogP 6.37, HBA 4, HBD 1, PSA 76.74, QED 0.28
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OCc1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OVJZHEDXGAPGDA-XMSQKQJNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 507.5, ALogP 3.31, HBA 8, HBD 6, PSA 173.62, QED 0.25
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1NC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: STEGBXHZVWLLAP-IAGOWNOFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 521.48, ALogP 0.94, HBA 9, HBD 8, PSA 205.52, QED 0.21
Compound (SMILES): O=S(=O)(O)OC(CCc1ccccc1)Cc1cccc2ccccc12
InChIKey: JOKPTNDRFXLHHR-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.44, ALogP 4.2, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1
InChIKey: DZKFKYARPPSLED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.46, ALogP 4.39, HBA 5, HBD 1, PSA 39.6, QED 0.7
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4ccc(F)cc4)CC3)ccc21
InChIKey: CGHICUOGCBNVLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.48, ALogP 3.1, HBA 5, HBD 0, PSA 28.48, QED 0.71
Compound (SMILES): O=C1Cc2c(OCCNCc3ccccc3)ccc(Cl)c2N1
InChIKey: MBLREOGMGHDMJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 2657 nM (pChEMBL 5.579999923706055)
Descriptors: MW 316.79, ALogP 3, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: YURVPEXVKWCAQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 421.49, ALogP 3.98, HBA 5, HBD 0, PSA 28.48, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)OCC(=O)N3C)CC1
InChIKey: ILKVBWYXWVXUPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 409.53, ALogP 3.2, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): CN1C(=O)COc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: SSCLTWOBCGOAKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 419.45, ALogP 3.43, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OC)CC2
InChIKey: KOEMMHBJOHMMBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 412.53, ALogP 3.59, HBA 5, HBD 1, PSA 60.03, QED 0.64
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F
InChIKey: WYCLKVQLVUQKNZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.74, ALogP 4.09, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): COc1ccc(Br)cc1C(=O)NCCN1CCc2ccccc2C1
InChIKey: XLWBMMOOMNHHBQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig brain membrane
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 389.29, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C1Cc2c(OCCNc3ccc4ccccc4c3)ccc(Cl)c2N1
InChIKey: FDCFNYCBHMWNKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 352.82, ALogP 4.48, HBA 3, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(CCc1ccccc1)OS(=O)(=O)O
InChIKey: NEFSIVFHFSCMQH-MKWDMZHOSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 420.62, ALogP 6, HBA 3, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)c3ccccc3c1OC)CC2
InChIKey: XXDKXXVEKGJMFE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig brain membrane
Measurement: Ki = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 527.46, ALogP 5.2, HBA 5, HBD 1, PSA 60.03, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(Br)c3ccccc3c1OC)CC2
InChIKey: NJTZXTZDMKNNIW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig brain membrane
Measurement: Ki = 189.1 nM (pChEMBL 6.71999979019165)
Descriptors: MW 499.41, ALogP 4.42, HBA 5, HBD 1, PSA 60.03, QED 0.52
Compound (SMILES): COc1cccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)c1OC
InChIKey: QHSLGRRTYQTUMZ-KRWDZBQOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 389.88, ALogP 3.17, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(C)ccc1OC)CC2
InChIKey: CKJPETQDQGIHJS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig brain membrane
Measurement: Ki = 10412 nM (pChEMBL 4.980000019073486)
Descriptors: MW 384.48, ALogP 2.81, HBA 5, HBD 1, PSA 60.03, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(Br)ccc1OC)CC2
InChIKey: KSANSFZVRVSECI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig brain membrane
Measurement: Ki = 5484 nM (pChEMBL 5.260000228881836)
Descriptors: MW 449.35, ALogP 3.26, HBA 5, HBD 1, PSA 60.03, QED 0.7
Compound (SMILES): O=C1Cc2c(OCCN3CCc4ccccc4CC3)ccc(Cl)c2N1
InChIKey: DZAIXMOGMCWKEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 356.85, ALogP 3.31, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells assessed as kynuramine hydrobromide oxidation after 20 mins by spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1CCOCC1=O
InChIKey: SOSDZLZCZHXALY-LOACHALJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.49, ALogP 2.52, HBA 5, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCN(C)CC5)cs4)ccc23)c(Cl)cc1Cl
InChIKey: LSTCMOOVQGRKHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn-dependent cell proliferation
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 538.5, ALogP 6.64, HBA 7, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): O=C1Cc2c(OCCNCc3ccc(-c4ccccc4)cc3)ccc(Cl)c2N1
InChIKey: XJSQDZJJAFIJPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 392.89, ALogP 4.67, HBA 3, HBD 2, PSA 50.36, QED 0.57
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](OS(=O)(=O)[O-])[C@H](C)CCCc1ccoc1.C[N+](C)=C(N)N
InChIKey: ZGTOFULDIHLSRO-MBOQIIKMSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 539.78
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)CCl)OCc1ccccc1
InChIKey: OYHLRJGDELITAF-INIZCTEOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 331.8, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4ccccc4O)CC3)cc2s1
InChIKey: YYHUNNIKFHJFOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 355.46, ALogP 3.07, HBA 6, HBD 2, PSA 59.83, QED 0.75
Compound (SMILES): Oc1nc2ccc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1
InChIKey: VSWGAMIGTKHGDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 435.52, ALogP 5.17, HBA 5, HBD 1, PSA 39.6, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: HQRJJQDPSVJHQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 397.54, ALogP 3.36, HBA 6, HBD 0, PSA 37.71, QED 0.64
Compound (SMILES): Cc1ccc(CNCCOc2ccc(Cl)c3c2CC(=O)N3)cc1
InChIKey: GZDWJPMFRZBGFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 1169 nM (pChEMBL 5.929999828338623)
Descriptors: MW 330.82, ALogP 3.31, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(OS(=O)(=O)O)C(C)C
InChIKey: JCMCXNPYUSHIHF-SGWQOPTRSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 358.54, ALogP 5.02, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CCc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: DQQILLFRWAVJLK-IBGZPJMESA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 357.88, ALogP 3.72, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: HXSFNHKRHGFCAR-KRWDZBQOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 397.82, ALogP 4.17, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): COCCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: HZJSPYQACNBFBE-PKELSGCASA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 468.64, ALogP 2.59, HBA 7, HBD 3, PSA 104.06, QED 0.28
Compound (SMILES): CN1C(=O)COc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: WPAUYUKWTZISQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 447.5, ALogP 4.21, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: RTHIBOYVHBRSHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.52, ALogP 2.97, HBA 6, HBD 0, PSA 37.71, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3nc(O)sc3c2)CC1
InChIKey: SQRYTINGRXASNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.54, ALogP 4.16, HBA 6, HBD 1, PSA 48.83, QED 0.61
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3nc(O)sc3c2)CC1
InChIKey: WTWQUACMZXIMOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 383.52, ALogP 3.77, HBA 6, HBD 1, PSA 48.83, QED 0.7
Compound (SMILES): c1ccc(CCCCNCCOc2cccc3[nH]ccc23)cc1
InChIKey: XLIMGWVIUMZMMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 308.43, ALogP 4.16, HBA 2, HBD 2, PSA 37.05, QED 0.58
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1
InChIKey: XWAONOGAGZNUSF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma-2 receptor (unknown origin)
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 454.59, ALogP 6.61, HBA 3, HBD 0, PSA 17.4, QED 0.3
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: HPGFXJSSALETIS-UCWXVSLCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 454.61, ALogP 2.55, HBA 7, HBD 3, PSA 104.06, QED 0.31
Compound (SMILES): CN(CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: VMQXVSNARQMSDL-UNTBIKODSA-M
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The compound was tested for the binding affinity towards Alpha-1B adrenergic receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 367.37, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(CCc2ccccc2)[C@H]1C
InChIKey: TWPQKUQOAZWKSV-FDDCHVKYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 in guinea pig brain membrane determined by using [3H]U-69593 as radioligand
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 367.49, ALogP 3.92, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): C=CCN1CCC[C@](C(=O)OCC)(c2cccc(O)c2)C1
InChIKey: FWGHMRBVSQHTMU-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 in guinea pig brain membrane determined by using [3H]U-69593 as radioligand
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 289.38, ALogP 2.47, HBA 4, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(CC2CC2)C1
InChIKey: OXUKUIWKYBCOTM-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 in guinea pig brain membrane determined by using [3H]U-69593 as radioligand
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 303.4, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(C)C1
InChIKey: JQWJURUWHODLOC-OAHLLOKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 in guinea pig brain membrane determined by using [3H]U-69593 as radioligand
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 263.34, ALogP 1.92, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): O=C(c1c[nH]c2c(Cl)ccc(OCCNCc3ccccc3)c12)C(F)(F)F
InChIKey: QBNVFACVZPZVHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 396.8, ALogP 4.73, HBA 3, HBD 2, PSA 54.12, QED 0.45
Compound (SMILES): CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: VOKSWYLNZZRQPF-CCKFTAQKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to sigma-1 sites in guinea pig brain membranes
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): O=C1Cc2c(cccc2OCCNCCCCc2ccccc2)N1
InChIKey: PTTJRNUQRLBAEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 324.42, ALogP 3.17, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](Cl)C[C@H]2O)CCC1
InChIKey: LBIPUBVVGYRBNA-YCSFVSLASA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.97, ALogP 4.68, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)CCC1
InChIKey: LBIPUBVVGYRBNA-VGUVCEGPSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Compound was evaluated for its competitive binding affinity towards human Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 398.97, ALogP 4.68, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)CC[C@H]2O)CCC1
InChIKey: RHDMZEUUDSELOB-MVFPXBJFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.53, ALogP 4.46, HBA 3, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): CCCNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(SC)c2C(=O)O)cc1
InChIKey: LJUHMEDWYHTVAZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 530.67, ALogP 4.37, HBA 7, HBD 3, PSA 130.39, QED 0.31
Compound (SMILES): Oc1cccc(OCCNCc2ccccc2)c1
InChIKey: VBTFJGYCISLKEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonistic activity towards dopamine D2 receptor using radioligand [3H]quinpirole in rat striatal membranes
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 243.31, ALogP 2.56, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): Fc1ccc(CNCCOc2ccc(Cl)c3[nH]cc(Cl)c23)cc1
InChIKey: GEHFGDHALWGGMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 353.22, ALogP 4.78, HBA 2, HBD 2, PSA 37.05, QED 0.63
Compound (SMILES): CCc1ccc(Cc2cnc(N)nc2N)cc1CC
InChIKey: NULWWWCWFBVDRE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Plasmodium berghei
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 256.35, ALogP 2.36, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIKey: DPHUWDIXHNQOSY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 phosphorylation at Tyr705 residue in human MCF7 cells preincubated for 1 hr followed by IL-6 stimulation and measured after 1 hr by Western blot analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 240.21, ALogP 2.26, HBA 4, HBD 0, PSA 64.35, QED 0.61
Compound (SMILES): CCCc1nc(CC)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: PZLBCNBODYEVNF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibitory concentration against Angiotensin II receptor type 2 with [125I]-[Sar1,Ile8]Ang II
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 573.69, ALogP 5.5, HBA 8, HBD 1, PSA 116.59, QED 0.28
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: AHGLOYLSWSBUDE-KRWDZBQOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 364.27, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: GQZMDBQRGRRPMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4ccccc4O)CC3)ccc21
InChIKey: XBYOOBNCVDFUQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.49, ALogP 2.67, HBA 6, HBD 1, PSA 48.71, QED 0.77
Compound (SMILES): O=C(CCc1cccc(Cl)c1Cl)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: JTXCAMWTOGVDBF-INIZCTEOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 398.72, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc2C1=O
InChIKey: QKVWMYQCBWNCQH-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 386.43, ALogP 2.05, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(CC2CC2)[C@H]1C
InChIKey: TXUOCWNHEMNZCU-IFXJQAMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 in guinea pig brain membrane determined by using [3H]U-69593 as radioligand
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 317.43, ALogP 3.09, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(CCCCc1ccccc1)OS(=O)(=O)O
InChIKey: BSOLRZUGCSMGOX-PYQMXUDASA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 448.67, ALogP 6.78, HBA 3, HBD 1, PSA 63.6, QED 0.26
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(OS(=O)(=O)O)C(C)CCCc1ccoc1
InChIKey: HXCWHJGIRYQQDZ-UOEQRUFUSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.66, ALogP 6.62, HBA 4, HBD 1, PSA 76.74, QED 0.34
Compound (SMILES): C=CCN1CCC[C@](C(=O)OCC)(c2cccc(O)c2)[C@@H]1C
InChIKey: KUCSPWIXGVGRJJ-KBXCAEBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 in guinea pig brain membrane determined by using [3H]U-69593 as radioligand
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 303.4, ALogP 2.86, HBA 4, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CC(C)COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: MIUJKYABXINKOR-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.61, ALogP 4.58, HBA 4, HBD 4, PSA 95.25, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2cccn(C(CN3CCCC3)c3ccccc3)c2=O)c1
InChIKey: YYFHILURMYOOQU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 369.47, ALogP 4.07, HBA 4, HBD 0, PSA 49.03, QED 0.68
Compound (SMILES): O=S(=O)(O)OC(CCc1ccccc1)COCc1cccc2ccccc12
InChIKey: XPONHWAAVLOZPP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.47, ALogP 4.18, HBA 4, HBD 1, PSA 72.83, QED 0.56
Compound (SMILES): CC1Nc2ccccc2N1CC(CCc1ccccc1)OS(=O)(=O)O
InChIKey: QHCZWTCYMFZQKA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.45, ALogP 3.09, HBA 5, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: JNGNQZWCWJWYDP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 482.46, ALogP 5.99, HBA 3, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): O=c1c(-c2ccc(Cl)c(Cl)c2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: MDYGKMRDEQAVJL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 = 2064 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.35, ALogP 5.51, HBA 3, HBD 0, PSA 25.24, QED 0.55
Compound (SMILES): Cc1cccc(-c2cccn(C(CN3CCCC3)c3ccccc3)c2=O)c1
InChIKey: YIPXKVDHHLNWTL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.49, ALogP 4.51, HBA 3, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): O=C1Cc2c(OCCN3Cc4ccccc4C3)ccc(Cl)c2N1
InChIKey: NTOGEDXEDRMFKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 328.8, ALogP 3.23, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): O=C1Cc2c(OCCNCc3ccc(Cl)cc3)ccc(Cl)c2N1
InChIKey: JPSMZWRPAFVXDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 1895 nM (pChEMBL 5.71999979019165)
Descriptors: MW 351.23, ALogP 3.66, HBA 3, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): Cc1oc(/C=C/C(=O)O)cc1Cc1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: PCLGZAGPVGBVBQ-VQHVLOKHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for lipogenesis induced by retinoid X receptor alpha in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.47, ALogP 5.63, HBA 2, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2c1
InChIKey: WCFWDBPDMBXMTQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.4, ALogP 3.54, HBA 4, HBD 4, PSA 108.01, QED 0.43
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN
InChIKey: CXNFPROZKYIEPE-FWEHEUNISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was tested for its binding affinity towards Cholecystokinin type A receptor in pancreatic membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.75, ALogP 0.34, HBA 7, HBD 7, PSA 229.81, QED 0.1
Compound (SMILES): CSCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: RWSCEBVMFKGIHF-UCWXVSLCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 470.68, ALogP 3.27, HBA 7, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): COCCCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: BXUOGPXKNVFXFX-AUMRBCJYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.66, ALogP 2.98, HBA 7, HBD 3, PSA 104.06, QED 0.26
Compound (SMILES): CCCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: PPWSIZYGKXCUNH-IDKOAPAUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.56, ALogP 4.42, HBA 4, HBD 3, PSA 94.83, QED 0.31
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4sc(/C=C/C(=O)O)cc43)ccc21
InChIKey: IQLISKYOLFJFEL-PKNBQFBNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for lipogenesis induced by retinoid X receptor alpha in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.58, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C/C(=O)O)cc43)ccc21
InChIKey: WRWCAQNPEXYGJK-PKNBQFBNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for lipogenesis induced by retinoid X receptor alpha in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 378.51, ALogP 6.19, HBA 2, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Cc3coc(/C=C/C(=O)O)c3)ccc21
InChIKey: GPLSMLHEZAREAH-SOFGYWHQSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for retinoic acid receptor alpha induced lipogenesis in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 338.45, ALogP 5.32, HBA 2, HBD 1, PSA 50.44, QED 0.77
Compound (SMILES): CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(Cl)cc3[nH]2)c1O
InChIKey: RTSLVPMQUZXPBZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 358.83, ALogP 3.91, HBA 4, HBD 4, PSA 108.01, QED 0.41
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCCC1
InChIKey: CGVFVYJKFYSUMB-TWZLQVLMSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.56, ALogP 4.42, HBA 4, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CCOc1cccc(-c2nc3cc(C(=N)N)c(Cl)cc3[nH]2)c1O
InChIKey: MVJNDSWMVMZCPN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 330.78, ALogP 3.27, HBA 4, HBD 4, PSA 108.01, QED 0.43
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2ccccc2O)cc1
InChIKey: BGSKCIXVZFVIPE-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 270.29, ALogP 1.95, HBA 3, HBD 5, PSA 111.23, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)cc2c1
InChIKey: CFSQPEBVGUSQII-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 4.15, HBA 3, HBD 4, PSA 95.12, QED 0.43
Compound (SMILES): O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1
InChIKey: UVCOILFBWYKHHB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 288.71, ALogP 3.27, HBA 2, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): CC(C)COc1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: UTYMFQPKWLTXJA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 323.4, ALogP 3.86, HBA 3, HBD 4, PSA 95.12, QED 0.42
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-OXQOHEQNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): O=C(N[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: QRBLWZIADYBYNA-RTBURBONSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 549.54, ALogP 1.72, HBA 9, HBD 8, PSA 205.52, QED 0.2
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
InChIKey: UZQBKCWYZBHBOW-YIPNQBBMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for the inhibition of human plasma renin(Hu Renin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 620.81, ALogP 2.26, HBA 8, HBD 4, PSA 146.3, QED 0.23
Compound (SMILES): COc1c(C(=O)NC2CCN(C3C4CC5CC(C4)CC3C5)C2)cc(Br)c2ccccc12
InChIKey: XLNJGZHDQBCQJA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig brain membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 483.45, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(Br)c2ccccc12
InChIKey: LGTFCCLATINIEE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human dopamine receptor D4 using [125I]IABN as radioligand
Measurement: Ki = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 565.34, ALogP 6.25, HBA 4, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclinB (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: PKOUAUWPBMZQCH-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 476.55, ALogP 3.65, HBA 5, HBD 0, PSA 83.99, QED 0.49
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(C)[C@H]1C
InChIKey: BHQMCQKSZGHLJI-BLLLJJGKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 in guinea pig brain membrane determined by using [3H]U-69593 as radioligand
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 277.36, ALogP 2.31, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(C(=N)N)cc2)c(O)c1
InChIKey: YHYNIDAEDBAPOV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The compound was evaluated to inhibit the Coagulation factor X
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 299.33, ALogP 2.33, HBA 4, HBD 4, PSA 108.43, QED 0.5
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIKey: PFAYCUAUBOGVDX-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity to human caspase 3
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 400.46, ALogP 2.08, HBA 5, HBD 0, PSA 83.99, QED 0.72
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccccc2O)cc1
InChIKey: MYHDBRFFPZXDMX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The compound was evaluated to inhibit the Coagulation factor X
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 255.28, ALogP 1.93, HBA 3, HBD 4, PSA 99.2, QED 0.5