lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2nc(N)sc2C1
InChIKey: AWFHSDHVMOYPMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 464.47, ALogP 3.65, HBA 6, HBD 1, PSA 48.63, QED 0.66
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2[nH]ncc2C1
InChIKey: LHOJVHKKDRWEEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1835 nM (pChEMBL 5.739999771118164)
Descriptors: MW 367.54, ALogP 2.8, HBA 4, HBD 1, PSA 38.4, QED 0.82
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2oncc2C1
InChIKey: SYVXHALPVYBOLF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 368.52, ALogP 3.07, HBA 5, HBD 0, PSA 35.75, QED 0.75
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nocc2C1
InChIKey: FVLVETKUEQQGET-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 368.52, ALogP 3.07, HBA 5, HBD 0, PSA 35.75, QED 0.75
Compound (SMILES): CC(C)c1nc(Nc2nnnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: OWXHNINHJGMUTI-ZRRIJIRJSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 471.49, ALogP 2.27, HBA 10, HBD 4, PSA 159.17, QED 0.35
Compound (SMILES): CC(C)c1nc(N(C)c2nnnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: NCWZRGGOCRVSAS-DHMAKVBVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 485.52, ALogP 2.3, HBA 10, HBD 3, PSA 150.38, QED 0.39
Compound (SMILES): CC(C)c1nc(N(c2nnnn2C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: LROFUSVIUPUCHT-DHMAKVBVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 549.59, ALogP 1.63, HBA 11, HBD 3, PSA 184.52, QED 0.32
Compound (SMILES): CC(C)c1nc(Nc2cc(C(=O)[O-])nn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.[Na+]
InChIKey: IWMSNGPGTLBKQK-GMXCBYEPSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 513.53, ALogP 3.18, HBA 9, HBD 5, PSA 170.69, QED 0.26
Compound (SMILES): NCCCCCCCC/N=c1/c2ccccc2nc2n1CCCCCC2
InChIKey: AAGBKGWTUZNICF-GYHWCHFESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 354.54, ALogP 4.35, HBA 4, HBD 1, PSA 56.2, QED 0.72
Compound (SMILES): O=C(CCCCC1CCSS1)NCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VRAHJBQLGGBZGL-LVWGJNHUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.09, ALogP 4.76, HBA 6, HBD 1, PSA 59.28, QED 0.43
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VDSHKVZXKLNIOW-RWEWTDSWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 479.12, ALogP 5.15, HBA 6, HBD 1, PSA 59.28, QED 0.38
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: URDLCVRXQXLMDY-PNHLSOANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 493.14, ALogP 5.54, HBA 6, HBD 1, PSA 59.28, QED 0.33
Compound (SMILES): Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NCCN4CCOCC4)ncn3)cccc2[nH]c1=O
InChIKey: OHJXUHGHYSMZRL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 528.5, ALogP 2.91, HBA 10, HBD 3, PSA 144.17, QED 0.33
Compound (SMILES): CC(C)CN1CCCCC1CNc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1
InChIKey: XVWRWBMMOYPTHB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 568.6, ALogP 5.09, HBA 9, HBD 3, PSA 134.94, QED 0.27
Compound (SMILES): COCCNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2N)n1
InChIKey: IAXLCGSBTVEGJL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 487.44, ALogP 3.41, HBA 9, HBD 4, PSA 154.06, QED 0.23
Compound (SMILES): COC[C@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2N)n1
InChIKey: YQSRLPBNYNZCNV-NSHDSACASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 501.47, ALogP 3.8, HBA 9, HBD 4, PSA 154.06, QED 0.28
Compound (SMILES): Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2N)n1
InChIKey: JZMOAZXNIHAUEN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 429.36, ALogP 2.94, HBA 8, HBD 4, PSA 158.82, QED 0.36
Compound (SMILES): CC(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QUOVWZCNMCSUEF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 464.6, ALogP 5.57, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): N[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: RYTXLXDKGBGSQO-MHZLTWQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 465.59, ALogP 4.26, HBA 4, HBD 1, PSA 41.73, QED 0.49
Compound (SMILES): N[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: RYTXLXDKGBGSQO-HHHXNRCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.59, ALogP 4.26, HBA 4, HBD 1, PSA 41.73, QED 0.49
Compound (SMILES): CCCN1C(=O)N(C)C(C(=O)OC)(C2=CC(=O)c3[nH]cc(CCNC(=O)CCc4ccccc4)c3C2=O)C1=O
InChIKey: URVFOZWVCYCBIG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 534.57, ALogP 1.83, HBA 7, HBD 2, PSA 145.95, QED 0.27
Compound (SMILES): CC(=O)OC[C@]12CCC[C@](C)(CO)[C@@H]1CC[C@@]1(C)c3cocc3CC[C@H]21
InChIKey: SMXDQQCBDPYKBT-BIRZXAFVSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]3-methylhistidyl-TRH from rat recombinant TRHR2 expressed in HEK2935 cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 360.49, ALogP 4.24, HBA 4, HBD 1, PSA 59.67, QED 0.82
Compound (SMILES): CC(=O)OC[C@@]1(C)CCC[C@]2(CO)[C@H]3CCc4cocc4[C@]3(C)CC[C@@H]12
InChIKey: ZUNPKKNJINJWLQ-BIRZXAFVSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]3-methylhistidyl-TRH from rat recombinant TRHR2 expressed in HEK2935 cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 360.49, ALogP 4.24, HBA 4, HBD 1, PSA 59.67, QED 0.82
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nnsc2C1
InChIKey: JICSOUQQDNPUEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 385.58, ALogP 2.93, HBA 6, HBD 0, PSA 35.5, QED 0.73
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nn[se]c2C1
InChIKey: PFIKDGAKWFWZIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.47
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2c[nH]nc2C1
InChIKey: MNBXINPRAIZJNI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 367.54, ALogP 2.8, HBA 4, HBD 1, PSA 38.4, QED 0.82
Compound (SMILES): CC(C)c1nc(Nc2ncnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: SAQMLBVLCXGFSF-GMXCBYEPSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.51, ALogP 2.88, HBA 9, HBD 4, PSA 146.28, QED 0.35
Compound (SMILES): CC(C)c1nc(N(c2ncnn2C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: AYKKWMGMFZSFGG-VBQXHBBFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 548.6, ALogP 2.23, HBA 10, HBD 3, PSA 171.63, QED 0.32
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: MOUMPLMHTHTRSN-FVDSYPCUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 507.17, ALogP 5.93, HBA 6, HBD 1, PSA 59.28, QED 0.29
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VAVMWACIIVWIPI-WCTVFOPTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 521.2, ALogP 6.32, HBA 6, HBD 1, PSA 59.28, QED 0.25
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: FXVZHGQXWALIBO-IKPAITLHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 535.22, ALogP 6.71, HBA 6, HBD 1, PSA 59.28, QED 0.22
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCCCC/N=c1/c2ccccc2nc2n1CCCCCC2
InChIKey: IJVNXTLLQREAOE-GCUVURNUSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 542.86, ALogP 7.22, HBA 6, HBD 1, PSA 59.28, QED 0.2
Compound (SMILES): COC[C@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)nc2N)n1
InChIKey: NVGCLOHABULKAE-JTQLQIEISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 502.46, ALogP 3.2, HBA 10, HBD 4, PSA 166.95, QED 0.29
Compound (SMILES): CO[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: SPVLIWURVCWIKT-NDEPHWFRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.6, ALogP 4.95, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): CO[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: SPVLIWURVCWIKT-MUUNZHRXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 480.6, ALogP 4.95, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C[C@@H](F)Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VXDRWSRRRHADME-MHZLTWQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 468.56, ALogP 5.27, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C[C@H](F)Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VXDRWSRRRHADME-HHHXNRCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 468.56, ALogP 5.27, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccccc1.Cl
InChIKey: SLQVHPCGONHBGQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 189.26, ALogP 1.99, HBA 2, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc2[nH]ccc2c1
InChIKey: TYLOEMFGLQBHPE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 272.69, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc(F)cc1
InChIKey: OMNMSLCDLMBPHF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 251.64, ALogP 3.09, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): CC(C)c1nc(N(C)c2ncnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: YVEWNHIWUSICNI-VBQXHBBFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 484.53, ALogP 2.9, HBA 9, HBD 3, PSA 137.49, QED 0.4
Compound (SMILES): C=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: UKFMBLJGGNWPFD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 462.58, ALogP 5.79, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): C=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: BEEXRDPWWKFYAY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.6, ALogP 5.51, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Oc2cncc(Cl)c2)cc1
InChIKey: IRSOERFINQXWJJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 263.68, ALogP 2.96, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: YDLWLYDTYNHXBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 475.71, ALogP 4.78, HBA 6, HBD 1, PSA 48.63, QED 0.51
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)SS1)C(N)=O
InChIKey: OWUWTNRTKGNXIY-GINGGRPQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst1 receptor expressed in CHOK1 cells by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1004.21
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CCSSCC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: NPEOLRRQBJZIFT-QSEPGMEZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst1 receptor expressed in CHOK1 cells by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1060.31
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2c[nH]c(C(=O)O)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: LSNCPDOPCVHFBM-GFDUUSBCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst1 receptor expressed in CHOK1 cells by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1177.38
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2c[nH]c(C(=O)O)c2)CCSSCC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: OVOKPOUPCJMKAF-AOASHZSCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst1 receptor expressed in CHOK1 cells by autoradiography
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1205.43
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-OCZUONHDSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst5 receptor in HEK293 cells after 2 hrs by autoradiography
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-YXXMKNPKSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-MRUYGLOCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-XQLDPLCWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1079.32
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-JLBWMKLDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-VLIXYCBKSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-HPDSAWRDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-NAPJYLFMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@@H]1SSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-ICTKRFHZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1SSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-ACPZUUFISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1CSS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-ICTKRFHZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1CSS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-ACPZUUFISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1CSS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-UAYIBRAQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1CSS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-KABUIKOUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1SSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-UAYIBRAQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1SSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-KABUIKOUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1SS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-DABNOFJPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@H]1SS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-HNPUDBNDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@@H]1SS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-XVEYJZIBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@H]1SS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-XILZHTRWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@@H]1CCSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HZNDTCHPXXGRFB-XQYXZNFASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1135.38
Compound (SMILES): CC(=O)N[C@H]1CCSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HZNDTCHPXXGRFB-LRVFNMPTSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human cloned sst1 receptor
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1135.38
Compound (SMILES): COc1cc(CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SIMPNXWTAVEOTO-RKQHYHRCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 316.31, ALogP -1.63, HBA 8, HBD 5, PSA 128.84, QED 0.44
Compound (SMILES): CC(O)(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: AIFFHNCKAUEKKT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.6, ALogP 4.99, HBA 4, HBD 1, PSA 35.94, QED 0.44
Compound (SMILES): CC(O)(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: RMWQLXLFYHDPRH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.62, ALogP 4.71, HBA 4, HBD 1, PSA 35.94, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JJFAOKMTNYBVNH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 464.56, ALogP 4.5, HBA 4, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZFPHIEDKJKNXOI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 428.58, ALogP 4.22, HBA 4, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
InChIKey: UFUCCZQWSVOCMC-VYIXFUBHSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 723.98, ALogP 4.11, HBA 7, HBD 5, PSA 156.94, QED 0.17
Compound (SMILES): CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)(C)C)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: QCEMIJSDUAJEGO-VYIXFUBHSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 738.01, ALogP 4.35, HBA 7, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CCC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
InChIKey: RLEJLLPSLKVKBK-WTOCPUKLSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 738.01, ALogP 4.35, HBA 7, HBD 5, PSA 156.94, QED 0.18
Compound (SMILES): CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
InChIKey: ZHACILFEPFIBRI-IDQDQAEZSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 738.01, ALogP 4.35, HBA 7, HBD 5, PSA 156.94, QED 0.17
Compound (SMILES): CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
InChIKey: YCJCCESGSIHYIN-KKMRILPTSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 738.01, ALogP 4.35, HBA 7, HBD 5, PSA 156.94, QED 0.17
Compound (SMILES): CC(C)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
InChIKey: FVXWXJJQKIQOKU-VNKMSTJFSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 738.01, ALogP 4.35, HBA 7, HBD 5, PSA 156.94, QED 0.17
Compound (SMILES): CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc2ccccc2)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: VUHLOESWQWNVHT-CTFQGTJTSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 104.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 772.02, ALogP 4.55, HBA 7, HBD 5, PSA 156.94, QED 0.14
Compound (SMILES): CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C2CCCCC2)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: QCNPRUGMFCRZLA-KSVMHDQPSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 750.02, ALogP 4.5, HBA 7, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: HOYRXPWSRNXWFQ-KSVMHDQPSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 743.97, ALogP 4.23, HBA 7, HBD 5, PSA 156.94, QED 0.17
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(NCc2ccco2)n1
InChIKey: IRTWPKFNFCJFGX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.38, ALogP 3.97, HBA 6, HBD 1, PSA 55.36, QED 0.62
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc2ccccc2c1
InChIKey: FHALIINEZSXPHW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus A16
UniProt: Q82122
Assay: Inhibition of HRV-16 protease 3C expressed in Escherichia coli BL21(DE3) by FRET assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 283.71, ALogP 4.11, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): Cc1cc(C)cc(Cc2c3c([nH]c(=O)c2N(C)C)CCCC3)c1
InChIKey: CYYXTKIISNGPGF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 310.44, ALogP 3.53, HBA 2, HBD 1, PSA 36.1, QED 0.94
Compound (SMILES): Oc1ccc2c3c1OC[C@H]1CC[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]34C1
InChIKey: JZJBSYXZSHJNQX-ULQLWLPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in ICR mouse whole brain
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 341.45, ALogP 2.59, HBA 4, HBD 2, PSA 52.93, QED 0.87
Compound (SMILES): COc1ccc2c3c1OC[C@H]1CC[C@]4(O)[C@H](C2)N(C)CC[C@@]34C1
InChIKey: WCHVRHWSNGPAMH-SRRFXAJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in ICR mouse whole brain
Measurement: IC50 = 183.4 nM (pChEMBL 6.739999771118164)
Descriptors: MW 315.41, ALogP 2.12, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2C(=O)NC(Cc2ccccc2)C(=O)O)cc2ccccc21
InChIKey: SWUUZPCEVKXNTQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 441.49, ALogP 3.86, HBA 4, HBD 3, PSA 100.43, QED 0.41
Compound (SMILES): C=C(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: AEKDVQNDZQYMPK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 462.58, ALogP 5.49, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): C=C(Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: WBZDGCPWORXWIT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 426.6, ALogP 5.21, HBA 3, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): CC(O)(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CGOSWAKWGGDJPJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.6, ALogP 4.68, HBA 4, HBD 1, PSA 35.94, QED 0.46
Compound (SMILES): CC(O)(Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: JUOTXFDGIKRFRE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 444.62, ALogP 4.4, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): BrCCBr
InChIKey: PAAZPARNPHGIKF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.86, ALogP 1.78, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): ClC/C=C/CCl
InChIKey: FQDIANVAWVHZIR-OWOJBTEDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 125, ALogP 2.02, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CC(C)(Cl)[N+](=O)[O-]
InChIKey: JQYFSFNSNVRUPY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 123.54, ALogP 1.24, HBA 2, HBD 0, PSA 43.14, QED 0.23
Compound (SMILES): OCCCBr
InChIKey: RQFUZUMFPRMVDX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 138.99, ALogP 0.76, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): O=C(O)C(Br)Br
InChIKey: SIEILFNCEFEENQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.84, ALogP 1.19, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2cccc(O)c2)n1
InChIKey: NBYZOAUVROLNCA-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 394.66 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.59
Compound (SMILES): C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3OC(C)=O
InChIKey: WQVYSFSBBFDGRG-FYHXSELJSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Displacement of biotin-labeled p65 binding oligonucleotides from p65 (unknown origin) overexpressed in HEK293T cell nuclear extract incubated for 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 ~ 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 490.55, ALogP 1.93, HBA 9, HBD 1, PSA 133.27, QED 0.36
Compound (SMILES): O=C(CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: PLTVEFQGFXRXRM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 450.53, ALogP 4.57, HBA 4, HBD 0, PSA 32.78, QED 0.45
Compound (SMILES): O=C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: KHBBVPNKEBAUQS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 414.55, ALogP 4.29, HBA 4, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): FC[C@H](Cc1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: OKVPTUOBHHHDDX-MHZLTWQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 468.56, ALogP 5.27, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): FC[C@@H](Cc1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: OKVPTUOBHHHDDX-HHHXNRCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.56, ALogP 5.27, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): O=C(O)C(Cl)Br
InChIKey: GEHJBWKLJVFKPS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 173.39, ALogP 1.03, HBA 1, HBD 1, PSA 37.3, QED 0.6
Compound (SMILES): COc1cc(O)c2c(=O)c3c(OC)c(O)ccc3oc2c1
InChIKey: WYOSCUWDVFHQFY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.25, ALogP 2.37, HBA 6, HBD 2, PSA 89.13, QED 0.7
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: FMYKJNQXBIJPPV-DFQATESRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor in human SH-SY5Y cells
Measurement: Ki = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 534.62, ALogP 0.45, HBA 6, HBD 6, PSA 183.64, QED 0.22
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AXMWRKQKSXEZPQ-VCJXGGRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor in human SH-SY5Y cells
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 584.68, ALogP 1.19, HBA 6, HBD 7, PSA 192.43, QED 0.12