lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: WPQGJBXOFMVRTD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.63, ALogP 4.35, HBA 4, HBD 1, PSA 78.95, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3nc(O)sc3c2)CC1
InChIKey: WLRGRIASWLNOKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.49, ALogP 3.38, HBA 6, HBD 1, PSA 48.83, QED 0.75
Compound (SMILES): CC(=O)Nc1nc(CC(C)(NC(=O)OC2C3CC4CC(C3)CC2C4)C(=O)NCCc2ccccc2)cs1
InChIKey: XWKAHIUISFUQNY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 524.69, ALogP 4.31, HBA 6, HBD 3, PSA 109.42, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CC2
InChIKey: UNYNHWPKQAKANT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 507.43, ALogP 4.05, HBA 6, HBD 1, PSA 69.26, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(Br)cc(OC)c1OC)CC2
InChIKey: GSHZYENJHIPEJJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
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(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D3 in CHO cell membranes
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 266.34, ALogP 3.34, HBA 2, HBD 2, PSA 37.05, QED 0.67
Compound (SMILES): Clc1ccc(CNCCOc2ccc(Cl)c3[nH]cc(Cl)c23)cc1
InChIKey: ZCVWXRHTDZMYSR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 369.68, ALogP 5.3, HBA 2, HBD 2, PSA 37.05, QED 0.58
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CCc5ccccc5O4)CC3)c3ccccc32)cc1
InChIKey: YWGRJLZNPVVUFX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.62, ALogP 6.95, HBA 3, HBD 0, PSA 17.4, QED 0.28
Compound (SMILES): CC(Cn1nnc2ccccc21)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIKey: FSNWQBMLDARLKU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 2169 nM (pChEMBL 5.659999847412109)
Descriptors: MW 501.63, ALogP 4.1, HBA 6, HBD 2, PSA 98.14, QED 0.48
Compound (SMILES): O=S(=O)(O)OC(COc1nc2ccccc2s1)Cc1ccccc1
InChIKey: RVCARJPDEKDNRA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B 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): COC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: ISHBMVDGWKRQFH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.55, ALogP 3.4, HBA 5, HBD 1, PSA 88.18, QED 0.63
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4ccccc4)CC3)ccc21
InChIKey: DGHMFEZDVIXRST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 357.88, ALogP 3.93, HBA 2, HBD 1, PSA 46.17, QED 0.52
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCCC3
InChIKey: KZBQUUNPSWNEND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 258.32, ALogP 2.71, HBA 4, HBD 1, PSA 57.37, QED 0.9
Compound (SMILES): Nc1c2c(nc3cc(Cl)c(Cl)cc13)CCCC2
InChIKey: VZEYMLANIVXUNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 267.16, ALogP 4, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: YJPWVCIGSHWNON-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 330.81, ALogP 3.35, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CC(=O)NCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: KKBXHTGRDPDXTC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.61, ALogP 3.96, HBA 4, HBD 1, PSA 78.95, QED 0.55
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 1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c 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): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)[C@@H](Cc1ccccc1)C(N)=O)n1nnnc1[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN.O=C(O)C(F)(F)F
InChIKey: CGDCEFKPUWXLAY-RQWUYHMCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for its binding affinity towards Cholecystokinin type B receptor in cortical membranes (CNS)
Measurement: IC50 = 4528 nM (pChEMBL 5.340000152587891)
Descriptors: MW 617.71, ALogP 1.55, HBA 9, HBD 6, PSA 224, QED 0.1
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(N)=O)n1nnnc1[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: OVMNAXBLERRQJY-PEBYJJCOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for its binding affinity towards Cholecystokinin type B receptor in cortical membranes (CNS)
Measurement: IC50 = 1881 nM (pChEMBL 5.730000019073486)
Descriptors: MW 750.9, ALogP 5.66, HBA 10, HBD 4, PSA 196.21, QED 0.08
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B phosphatase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 438.63, ALogP 6.37, HBA 4, HBD 1, PSA 76.74, QED 0.28
Compound (SMILES): c1ccc2c(c1)COC21CCN(CCCCC2CCCCC2)CC1
InChIKey: NHECUYJWUCKGPW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 327.51, ALogP 5.26, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PIEJTTMHOPAZIA-ZQWQDMLBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 847.97, ALogP 4.01, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WGMXSENKXQGDGQ-ZQWQDMLBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 847.97, ALogP 4.01, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QJQQPZALZJMQMW-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 832.01, ALogP 3.91, HBA 8, HBD 8, PSA 250.91, QED 0.07
Compound (SMILES): CN(C)C(=O)c1oc2ccccc2c1CC(C)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIKey: DVHBFKHWEWARFA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 571.72, ALogP 5.35, HBA 5, HBD 2, PSA 100.88, QED 0.36
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 1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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 1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B 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): CCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: UIURDUAWZYDDTO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.5, ALogP 4.06, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1
InChIKey: DZKFKYARPPSLED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 371.48, ALogP 3.1, HBA 5, HBD 0, PSA 28.48, QED 0.71
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCOCC5)c4)ccc23)c(Cl)cc1Cl
InChIKey: MJWMGHXTMYDJKH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 525.46, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.3
Compound (SMILES): Nc1c2c(nc3cc(F)ccc13)CCCC2
InChIKey: FXFGIRKFQZPTMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 216.26, ALogP 2.83, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3c(C(F)(F)F)cccc34)c3ccccc32)cc1
InChIKey: SZKLZVMYXKMBTH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 522.59, ALogP 7.63, HBA 3, HBD 0, PSA 17.4, QED 0.19
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccc(F)cc34)c3ccccc32)cc1
InChIKey: MVLXAYRBVZMIAU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 472.58, ALogP 6.75, HBA 3, HBD 0, PSA 17.4, QED 0.29
Compound (SMILES): O=C1Cc2c(OCCNCc3ccccc3)ccc(Cl)c2N1
InChIKey: MBLREOGMGHDMJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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: 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 = 840 nM (pChEMBL 6.079999923706055)
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 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
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: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma-2 receptor (unknown origin)
Measurement: Ki = 10.33 nM (pChEMBL 7.989999771118164)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components 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: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 310.7 nM (pChEMBL 6.510000228881836)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 352.82, ALogP 4.48, HBA 3, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): c1ccc(CCCCCCN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: HFNCIQLAPWEKMQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 349.52, ALogP 5.31, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): C=CCC(C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS(=O)(=O)O
InChIKey: PPKANACFNZJLJP-OSCZMGMTSA-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 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 356.53, ALogP 4.94, HBA 3, HBD 1, PSA 63.6, QED 0.54
Compound (SMILES): c1ccc(CCCCCN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: YSJLXBWDINEFMB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 335.49, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CC(=O)N(C)CCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: LYGRUPGQZJBJEO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.58, ALogP 3.52, HBA 4, HBD 0, PSA 70.16, QED 0.59
Compound (SMILES): O=C(CCC(=O)OCc1ccccc1)N[C@@H](CNC(=O)C(Cc1c[nH]c2ccc(F)cc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIKey: TVURRLCKZGKPMA-MFSRZFNRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 708.83, ALogP 6.27, HBA 6, HBD 4, PSA 138.62, QED 0.11
Compound (SMILES): CC(Cc1c[nH]c2ccc(F)cc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: HZLUNFDOYSGNBE-PCPANJJGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 632.73, ALogP 5, HBA 5, HBD 5, PSA 149.62, QED 0.19
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B phosphatase
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 420.62, ALogP 6, HBA 3, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCOCC5)s4)ccc23)c(Cl)cc1Cl
InChIKey: PWVIEYJTTWIPFP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 525.46, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)c3ccccc3c1OC)CC2
InChIKey: XXDKXXVEKGJMFE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 106.5 nM (pChEMBL 6.96999979019165)
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: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 126.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 499.41, ALogP 4.42, HBA 5, HBD 1, PSA 60.03, QED 0.52
Compound (SMILES): O=C(CCc1cccc(F)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: GPZVIAOGQZEEDX-KRWDZBQOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 347.82, ALogP 3.29, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): O=C(CCc1ccc(F)cc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: GKDRALDYQTVKRT-KRWDZBQOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 347.82, ALogP 3.29, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): COc1cccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)c1OC
InChIKey: QHSLGRRTYQTUMZ-KRWDZBQOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 389.88, ALogP 3.17, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): COc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1OC
InChIKey: YCJMSPMWIBVCKH-KRWDZBQOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 389.88, ALogP 3.17, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3cccc(F)c34)c3ccccc32)cc1
InChIKey: OVAZGIAHZMVIMY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 472.58, ALogP 6.75, HBA 3, HBD 0, PSA 17.4, QED 0.29
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3c(F)cccc34)c3ccccc32)cc1
InChIKey: OWMAZZDDARVWIK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 472.58, ALogP 6.75, HBA 3, HBD 0, PSA 17.4, QED 0.29
Compound (SMILES): CCCCNCCOc1ccc(Cl)c2c1CC(=O)N2
InChIKey: UGVNNOUXZAJBHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 282.77, ALogP 2.6, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): O=CNCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: VZHGOJYRHRQVCT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.52, ALogP 2.79, HBA 4, HBD 1, PSA 78.95, QED 0.51
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCSCC5)cs4)ccc23)c(Cl)cc1Cl
InChIKey: IPFLCNKMDFMNRR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 541.53, ALogP 7.44, HBA 7, HBD 1, PSA 61.18, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(C)ccc1OC)CC2
InChIKey: CKJPETQDQGIHJS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 3760 nM (pChEMBL 5.420000076293945)
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: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 356.85, ALogP 3.31, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: DCFPOFBRPADJDQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.53, ALogP 4.45, HBA 3, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): CN1CCC2(CC1)OCc1ccccc12
InChIKey: DZVDLNBMBMYHGT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 203.29, ALogP 2.14, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC1)OC2
InChIKey: UGCPUNXFTVSQMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 496.67, ALogP 7.74, HBA 3, HBD 0, PSA 17.4, QED 0.24
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccc(C(F)(F)F)cc34)c3ccccc32)cc1
InChIKey: APVFTNRKXVIFQR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 522.59, ALogP 7.63, HBA 3, HBD 0, PSA 17.4, QED 0.19
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 13.91 nM (pChEMBL 7.860000133514404)
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 = 70 nM (pChEMBL 7.159999847412109)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 538.5, ALogP 6.64, HBA 7, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCC(O)CC5)c4)ccc23)c(Cl)cc1Cl
InChIKey: CFDHHRZNUQOKIH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 539.49, ALogP 6.85, HBA 7, HBD 2, PSA 81.41, QED 0.28
Compound (SMILES): NCCCCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: ZPWUFXOGROLYIE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 477.65, ALogP 4.95, HBA 4, HBD 1, PSA 75.87, QED 0.46
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3ccc(-c4csc(CN5CCOCC5)c4)cc23)c(Cl)cc1Cl
InChIKey: YKQDEDZRMPPAHF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 525.46, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.3
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCCCC5)cs4)ccc23)c(Cl)cc1Cl
InChIKey: SORCSPUSISCESW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 523.49, ALogP 7.88, HBA 6, HBD 1, PSA 61.18, QED 0.28
Compound (SMILES): O=C1Cc2c(OCCNCc3ccc(-c4ccccc4)cc3)ccc(Cl)c2N1
InChIKey: XJSQDZJJAFIJPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 392.89, ALogP 4.67, HBA 3, HBD 2, PSA 50.36, QED 0.57
Compound (SMILES): Oc1ccc(Cc2ccccc2)cc1O
InChIKey: HCSSDUQWTFKBLY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesterol ester transfer protein (CETP)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 200.24, ALogP 2.69, HBA 2, HBD 2, PSA 40.46, QED 0.73
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B phosphatase
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 539.78
Compound (SMILES): CC(=O)NCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: DVMXTWCHCARTQS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.58, ALogP 3.57, HBA 4, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)CCl)OCc1ccccc1
InChIKey: OYHLRJGDELITAF-INIZCTEOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 355.46, ALogP 3.07, HBA 6, HBD 2, PSA 59.83, QED 0.75
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCOCC5)cs4)ccc23)c(Cl)cc1Cl
InChIKey: VAXLTFLSPGOPNO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 525.46, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.3
Compound (SMILES): NCCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: IVFMZVXWTHFBDR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.6, ALogP 4.17, HBA 4, HBD 1, PSA 75.87, QED 0.58
Compound (SMILES): Oc1nc2ccc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1
InChIKey: VSWGAMIGTKHGDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
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: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 358.54, ALogP 5.02, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCC(O)CC5)cs4)ccc23)c(Cl)cc1Cl
InChIKey: ALQLWRCTAVYKEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 539.49, ALogP 6.85, HBA 7, HBD 2, PSA 81.41, QED 0.28
Compound (SMILES): CC(=O)NCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: NNKANQANGHLHLN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.52, ALogP 2.79, HBA 4, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): CCc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: DQQILLFRWAVJLK-IBGZPJMESA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
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 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.52, ALogP 2.97, HBA 6, HBD 0, PSA 37.71, QED 0.68
Compound (SMILES): NCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: BNICCTVCUCXRHZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.57, ALogP 3.78, HBA 4, HBD 1, PSA 75.87, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3nc(O)sc3c2)CC1
InChIKey: SQRYTINGRXASNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.54, ALogP 4.16, HBA 6, HBD 1, PSA 48.83, QED 0.61
Compound (SMILES): CS(=O)(=O)CCCN1CCC2(CC1)OCc1ccccc12
InChIKey: DECJUPUBYKANQM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 309.43, ALogP 1.94, HBA 4, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 383.52, ALogP 3.77, HBA 6, HBD 1, PSA 48.83, QED 0.7
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccsc4CN4CCOCC4)ccc23)c(Cl)cc1Cl
InChIKey: CHGLAMGWYPLNGB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.46, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1F)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: BFBYQVXCQBHGJS-KRWDZBQOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 347.82, ALogP 3.29, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): c1ccc(CCCCNCCOc2cccc3[nH]ccc23)cc1
InChIKey: XLIMGWVIUMZMMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
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 non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membrane by competition binding assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
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 EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 454.61, ALogP 2.55, HBA 7, HBD 3, PSA 104.06, QED 0.31
Compound (SMILES): c1ccc2c(c1)COC21CCN(CCCSC2CCCCC2)CC1
InChIKey: WFQRTFILFISXDR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 345.55, ALogP 4.96, HBA 3, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CN(CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: VMQXVSNARQMSDL-UNTBIKODSA-M
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity of compound towards Binding affinity towards Alpha-1A adrenergic receptor was determined
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): COc1cc(Nc2c(C#N)cnc3cc(-c4cscc4CN4CCOCC4)ccc23)c(Cl)cc1Cl
InChIKey: SIVTVGGSRVEJCD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.46, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.3
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CCOc5ccccc54)CC3)c3ccccc32)cc1
InChIKey: VUFUIDNKBYKSMC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.62, ALogP 6.91, HBA 3, HBD 0, PSA 17.4, QED 0.29