lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)NS(C)(=O)=O)c1)C[C@@H]2c1ccccc1
InChIKey: NWLBBDKAIZNTHK-CLJLJLNGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 619.74, ALogP 3.66, HBA 6, HBD 4, PSA 153.78, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)NS(=O)(=O)c3ccccc3)c1)C[C@@H]2c1ccccc1
InChIKey: DAZGMBOFHKYQHK-FIRIVFDPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 681.82, ALogP 5.09, HBA 6, HBD 4, PSA 153.78, QED 0.2
Compound (SMILES): COc1ccccc1C1CCN(Cc2ccc(-c3ccccc3)[nH]2)CC1
InChIKey: CHUWNLPOBRVCIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 346.47, ALogP 5.07, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): c1ccc(-c2c[nH]c(CN3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: YLPJQEDKFKCTSE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Ability to displace [3H]SCH-23,390 radioligand from bovine Dopamine receptor D1
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 317.44, ALogP 4, HBA 2, HBD 1, PSA 22.27, QED 0.79
Compound (SMILES): C/C=C1\C2C=C(C(F)(F)F)CC1(N)c1ccc(O)nc1C2
InChIKey: WPUFLGDKDRHMHB-WTDSWWLTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against Acetylcholinesterase (AChE).
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.29, ALogP 2.95, HBA 3, HBD 2, PSA 59.14, QED 0.72
Compound (SMILES): CC1=CC2Cc3nc(O)ccc3C(N)(C1)/C2=C/C(F)(F)F
InChIKey: OPWXEMFYURUFIN-YRNVUSSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against Acetylcholinesterase (AChE).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.29, ALogP 2.95, HBA 3, HBD 2, PSA 59.14, QED 0.72
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c(C)cc(C)nc12
InChIKey: SCMXVUVXPVNIHS-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 309.37, ALogP 2.41, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c(C)ccnc12
InChIKey: PNIDNYHVEDLMSB-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 295.35, ALogP 2.1, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): O=C(O)c1cc(Cc2ccc(O)c(O)c2)c2cc(O)c(C(=O)O)cc2n1
InChIKey: LTLKAYSXZLGXHZ-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P24593
Assay: Ability of compound to displace Insulin-Like Growth Factor (IGF-I) from its binding to Insulin-like growth factor binding protein 5 (IGFBP-5)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.3, ALogP 2.34, HBA 6, HBD 5, PSA 148.18, QED 0.45
Compound (SMILES): O=C(O)c1cc(Cc2ccc(O)c(O)c2)c2cc(O)c(Cl)cc2n1
InChIKey: DDVUQQZZOXKKDD-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P24593
Assay: Ability of compound to displace Insulin-Like Growth Factor (IGF-I) from its binding to Insulin-like growth factor binding protein 5 (IGFBP-5)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 345.74, ALogP 3.29, HBA 5, HBD 4, PSA 110.88, QED 0.54
Compound (SMILES): Cc1ccc(N)cc1
InChIKey: RZXMPPFPUUCRFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1-4900 nM.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 107.16, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.5
Compound (SMILES): O=C(O)C(=O)c1ccco1
InChIKey: IXVPCJUAKDVYKX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Yersinia Protein-tyrosine phosphatase 1B
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 140.09, ALogP 0.55, HBA 3, HBD 1, PSA 67.51, QED 0.48
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCC(O)CC3)c2)CC1
InChIKey: QOPODAWBTQRJNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace Dopamine D2 receptor binding to rat striatal membranes in competition experiments against 3H-spiperone, expressed as Ki
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.58, ALogP 3.39, HBA 5, HBD 1, PSA 56.25, QED 0.75
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCC(O)C3)c2)CC1
InChIKey: QIJBSROVPILMNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace Dopamine D2 receptor binding to rat striatal membranes in competition experiments against 3H-spiperone, expressed as Ki
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 437.58, ALogP 3.39, HBA 5, HBD 1, PSA 56.25, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(-c3c(F)cccc3F)[nH]2)CC1
InChIKey: YDLINVBRACGETC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 383.44, ALogP 4.29, HBA 3, HBD 1, PSA 31.5, QED 0.71
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)OC)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DRLUHPJSBQSQET-NIDUXFIOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity measured against rat squalene synthase(SQS) enzyme
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 704.77, ALogP 2.97, HBA 12, HBD 4, PSA 212.42, QED 0.08
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)OC)[C@@](O)(C(=O)OC)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: ABSDCDMNKRCGBS-SLHPNUJXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity measured against rat squalene synthase(SQS) enzyme
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 718.79, ALogP 3.06, HBA 13, HBD 3, PSA 201.42, QED 0.09
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc2ccccc2c1
InChIKey: XJGUKDJAOUXADK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 258.16, ALogP 3.07, HBA 1, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccccc1
InChIKey: LEHCDHHLEVYQNS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Yersinia Protein-tyrosine phosphatase 1B
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 208.1, ALogP 1.91, HBA 1, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): O=C(O)C(O)c1ccco1
InChIKey: RTLDJXGEOSVJEX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Yersinia Protein-tyrosine phosphatase 1B
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 142.11, ALogP 0.4, HBA 3, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NCCC2
InChIKey: KUPCVEUDIMEMHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 285.35, ALogP 1.6, HBA 6, HBD 3, PSA 99.08, QED 0.79
Compound (SMILES): Nc1cccc2ccccc12
InChIKey: RUFPHBVGCFYCNW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 143.19, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)[nH]2)CC1
InChIKey: WUVWCDVPHNGEEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.46, ALogP 5.03, HBA 3, HBD 1, PSA 31.5, QED 0.63
Compound (SMILES): O=C(O)[C@@H](O)c1ccccc1
InChIKey: IWYDHOAUDWTVEP-ZETCQYMHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 152.15, ALogP 0.8, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): C(#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1)c1ccccc1
InChIKey: VZNBDFOHHGDJKC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Ability to displace [3H]SCH-23,390 radioligand from bovine Dopamine receptor D1
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 341.46, ALogP 3.74, HBA 2, HBD 1, PSA 22.27, QED 0.73
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: In vitro binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 409.56
Compound (SMILES): NC12CC(C(F)(F)F)=CC(Cc3nc(O)ccc31)/C2=C\C(F)(F)F
InChIKey: BQYXYZYJEUBVBN-UXBLZVDNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against Acetylcholinesterase (AChE).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 350.26, ALogP 3.49, HBA 3, HBD 2, PSA 59.14, QED 0.56
Compound (SMILES): OCCN1CCN(Cc2ccc(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: NDOBIDITDVWVQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 303.38, ALogP 1.93, HBA 3, HBD 2, PSA 42.5, QED 0.89
Compound (SMILES): Fc1ccc(-c2ccc(CN3CCC(c4ccccc4)CC3)[nH]2)cc1
InChIKey: GPEDENYUQYAAIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.44, ALogP 5.2, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(=O)[C@@H](O)[C@H](C)Cc3ccccc3)O[C@H](CO)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: ZECFQDJAIBQSMR-UMVUTOPRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition of rat squalene synthase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 638.71, ALogP 1.46, HBA 11, HBD 6, PSA 217.35, QED 0.13
Compound (SMILES): CN1CCCc2cc(Cc3cnc(N)nc3N)ccc21
InChIKey: VZDZIQCTRIYVLF-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 269.35, ALogP 1.61, HBA 5, HBD 2, PSA 81.06, QED 0.87
Compound (SMILES): CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCCC(=O)O
InChIKey: RILVFYFKIDXJNY-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibitory activity was measured on recombinant human Glutathione-S-transferase A1 enzyme
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 405.52, ALogP 0.57, HBA 6, HBD 5, PSA 158.82, QED 0.23
Compound (SMILES): COc1cc(N2C=C3C(=O)N=c4nc(N)nc(N)c4=C3CC2)cc(OC)c1OC
InChIKey: FLHGSZGMDHCLCY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 396.41, ALogP -0.23, HBA 9, HBD 2, PSA 138.18, QED 0.72
Compound (SMILES): CCc1c(C)nc(O)c(NC(=O)CCCC(=O)O)c1Cc1cc(C)cc(C)c1
InChIKey: JTASUSQLUYKDJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.48, ALogP 4.06, HBA 4, HBD 3, PSA 99.52, QED 0.64
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CCCCC(=O)OC)c(=O)[nH]c1=O
InChIKey: IIQFZHAETGKTMI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.51, ALogP 3.21, HBA 6, HBD 1, PSA 81.16, QED 0.43
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: In vitro binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.51
Compound (SMILES): Cc1ccnc2ccc(Cc3cnc(N)nc3N)cc12
InChIKey: WHLMSTTWJMOYPJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 265.32, ALogP 2.09, HBA 5, HBD 2, PSA 90.71, QED 0.74
Compound (SMILES): COCCOc1cc(Cc2cnc(N)nc2N)cc2cccnc12
InChIKey: JPJZDOMKOVMUEI-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 325.37, ALogP 1.81, HBA 7, HBD 2, PSA 109.17, QED 0.67
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2cccnc12
InChIKey: SWFUEQPLVRLTCU-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 281.32, ALogP 1.79, HBA 6, HBD 2, PSA 99.94, QED 0.76
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1N(C)CCC2C
InChIKey: VFMMMIYNLXXETQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.41, ALogP 2.18, HBA 6, HBD 2, PSA 90.29, QED 0.9
Compound (SMILES): Cc1ccc([C@H]2C[C@@H](NC(=O)Nc3cccc(-c4nn[nH]n4)c3)C(=O)N(CC(=O)NC(C)(C)C)c3cc(C)ccc32)cc1
InChIKey: SYGCFCSEEIGJCO-CLJLJLNGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 580.69, ALogP 4.46, HBA 6, HBD 4, PSA 145, QED 0.27
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(-c3nn[nH]n3)c1)C[C@@H]2C(C)C
InChIKey: AGBJVABYWAWOKN-FGZHOGPDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 532.65, ALogP 3.76, HBA 6, HBD 4, PSA 145, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(-c3nn[nH]n3)c1)C[C@@H]2Cc1ccccc1
InChIKey: OFQAQYAFHZCAOX-JYFHCDHNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 580.69, ALogP 4.34, HBA 6, HBD 4, PSA 145, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(-c3nn[nH]n3)c1)C[C@@H]2CC1CCCCC1
InChIKey: IRCIITOKKBCNGO-JYFHCDHNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 586.74, ALogP 5.07, HBA 6, HBD 4, PSA 145, QED 0.3
Compound (SMILES): Nc1ncc(Cc2ccc3c(c2)CCCN3)c(N)n1
InChIKey: HATNTCAHTMZKMV-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 255.32, ALogP 1.59, HBA 5, HBD 3, PSA 89.85, QED 0.76
Compound (SMILES): CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NC(C(=O)O)c1ccccc1
InChIKey: KSYDBQODTVRPAE-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibitory activity was measured on recombinant human Glutathione-S-transferase A1 enzyme
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 467.59, ALogP 1.92, HBA 6, HBD 5, PSA 158.82, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(-c3ccccc3)[nH]2)CC1
InChIKey: MRUAJTDSBABAGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 347.46, ALogP 4.01, HBA 3, HBD 1, PSA 31.5, QED 0.76
Compound (SMILES): COc1cc(CCNCc2ccccc2)c(OC)cc1Br
InChIKey: XXLRSXIQVKHKPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 350.26, ALogP 3.8, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): CNCCc1cc(OC)c(Br)cc1OC
InChIKey: ZRTYZUYYGULHEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 274.16, ALogP 2.23, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): COc1cc(N2CCc3c(cnc4nc(N)nc(N)c34)C2)cc(OC)c1OC
InChIKey: VRAQRVBTBLLOGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 > 2270 nM (pChEMBL 5.644000053405762)
Descriptors: MW 382.42, ALogP 1.78, HBA 9, HBD 2, PSA 121.64, QED 0.69
Compound (SMILES): Nc1ccc(Br)cc1
InChIKey: WDFQBORIUYODSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 172.03, ALogP 2.03, HBA 1, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): COc1c(Cl)c(-n2ccc3c4c(N)nc(N)nc4nc(=O)c-3c2)c(Cl)c(OC)c1OC
InChIKey: QGYFJGIUMVIQQH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.28, ALogP 2.78, HBA 10, HBD 2, PSA 140.4, QED 0.44
Compound (SMILES): COc1cc(-n2ccc3c4c(N)nc(N)nc4nc(=O)c-3c2)cc(OC)c1OC
InChIKey: PBZONEKKFAKAJA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 394.39, ALogP 1.47, HBA 10, HBD 2, PSA 140.4, QED 0.49
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl
InChIKey: DJRKCQFSAXVEED-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 78590.57 nM (pChEMBL 4.110000133514404)
Descriptors: MW 309.2, ALogP 3.25, HBA 4, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): Oc1ccc(Br)cc1
InChIKey: GZFGOTFRPZRKDS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.01, ALogP 2.15, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2ccc(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: KBCLXZNRFSYDIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the [3H]spiperone binding to striatum Dopamine receptor D2 was determined in rat
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.88, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.67
Compound (SMILES): O=C(O)[C@H](O)c1ccccc1
InChIKey: IWYDHOAUDWTVEP-SSDOTTSWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 0.8, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1cccc(Cl)c1)c1ccccc1
InChIKey: VOGBNNZSJFFNNN-WOJGMQOQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 393.91, ALogP 5.06, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): NC(CCC(=O)NC(CSCc1ccc(Cl)cc1)C(=O)NC(C(=O)O)c1ccccc1)C(=O)O
InChIKey: BXJSPWKYSSRFEB-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibitory activity was measured on recombinant human Glutathione-S-transferase A1 enzyme
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 508, ALogP 2.19, HBA 6, HBD 5, PSA 158.82, QED 0.28
Compound (SMILES): COc1cc(N2C=Cc3c(cnc4nc(N)nc(N)c34)C2)cc(OC)c1OC.O=C(O)C(F)(F)F
InChIKey: LENHFJYKPYJSQL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 380.41, ALogP 2.21, HBA 9, HBD 2, PSA 121.64, QED 0.7
Compound (SMILES): COc1ccccc1-c1ccc(CN2CCN(c3ccccc3OC)CC2)[nH]1
InChIKey: JKBRWESDCBVYOF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 377.49, ALogP 4.02, HBA 4, HBD 1, PSA 40.73, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCN(c4ccccc4OC)CC3)[nH]2)c1
InChIKey: BGDYEYPXORXJHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.61, ALogP 3.81, HBA 6, HBD 1, PSA 74.87, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: VHRUYTMJYBYBCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the [3H]spiperone binding to striatum Dopamine receptor D2 was determined in rat
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 365.45, ALogP 4.15, HBA 3, HBD 1, PSA 31.5, QED 0.74
Compound (SMILES): CCCn1c(CN2CCN(c3ccccc3OC)CC2)ccc1-c1ccc(F)cc1
InChIKey: OHWHMRUDEFTPDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 407.53, ALogP 5.04, HBA 4, HBD 0, PSA 20.64, QED 0.55
Compound (SMILES): CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIKey: HXJDWCWJDCOHDG-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibitory activity was measured on recombinant human Glutathione-S-transferase A1 enzyme
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.49, ALogP 0.18, HBA 6, HBD 5, PSA 158.82, QED 0.25
Compound (SMILES): COc1cc(CCNCc2ccc(F)cc2)c(OC)cc1Br
InChIKey: ZSGMNPIMGAQGNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 368.25, ALogP 3.94, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): COc1cc(N2CCc3c(c(O)nc4nc(N)nc(N)c34)C2)cc(OC)c1OC
InChIKey: LWKJYSAWAFLDPH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.42, ALogP 1.48, HBA 10, HBD 3, PSA 141.87, QED 0.59
Compound (SMILES): Fc1ccc(-c2ccc(CN3CCN(c4cccc5ccoc45)CC3)[nH]2)cc1
InChIKey: PGNHBJGIQAEIHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 375.45, ALogP 4.89, HBA 3, HBD 1, PSA 35.41, QED 0.55
Compound (SMILES): COC(=O)CCC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
InChIKey: BGOKTPFTFAGFJJ-LFJUWLIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 682.88, ALogP 1.43, HBA 9, HBD 5, PSA 183.6, QED 0.14
Compound (SMILES): CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)OC(C)C
InChIKey: FDETZHYAYLHPRH-XLJRMFMJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 682.88, ALogP 1.42, HBA 9, HBD 5, PSA 183.6, QED 0.12
Compound (SMILES): Fc1ccc(-c2ccc(CN3CCN(c4ccc(F)cc4)CC3)[nH]2)cc1
InChIKey: XYUUPGPKUVPULM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 353.42, ALogP 4.28, HBA 2, HBD 1, PSA 22.27, QED 0.76
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(Cc2ccc(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: OYMIKHJIDQRXLJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.44, ALogP 5.05, HBA 2, HBD 1, PSA 36.1, QED 0.63
Compound (SMILES): Cc1ccc(CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCCC(=O)O)cc1
InChIKey: MBXWAPNNAOGFPH-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibitory activity was measured on recombinant human Glutathione-S-transferase A1 enzyme
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 425.51, ALogP 0.5, HBA 6, HBD 5, PSA 158.82, QED 0.31
Compound (SMILES): NC(CCC(=O)NC(CSCc1ccccc1)C(=O)NCCC(=O)O)C(=O)O
InChIKey: QLVGMERIDWMEBM-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09488
Assay: Inhibitory activity was measured on recombinant human Glutathione S-transferase Mu 1
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 411.48, ALogP 0.19, HBA 6, HBD 5, PSA 158.82, QED 0.31
Compound (SMILES): COc1cc(CCNCc2ccc(Br)cc2)c(OC)cc1Br
InChIKey: BNJIESZKJPCAQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 429.15, ALogP 4.56, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): COc1cc(CCN2CCCCC2)c(OC)cc1Br
InChIKey: HCAIUSZHAJZMDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.25, ALogP 3.49, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc2ccccc2c1)c1ccccc1
InChIKey: JTWKFTQCKFYFJH-HZHRSRAPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 409.53, ALogP 5.56, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): Nc1cc(N)c2c(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: JTBQUEMZJXWQEI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of rh dihydrofolate reductase (DHFR)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.43, ALogP 1.83, HBA 7, HBD 5, PSA 181.77, QED 0.34
Compound (SMILES): C=C(CC[C@]12O[C@H](CO)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](O)[C@H](C)Cc1ccccc1
InChIKey: ALLWMULFARBKMB-CKHHWVKFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition of rat squalene synthase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 634.72, ALogP 2.22, HBA 10, HBD 6, PSA 200.28, QED 0.09
Compound (SMILES): C=C(CC[C@]12O[C@H](CO)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CCC(C)C)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: NKTJPEHGGKGXCS-ULCFEWAOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition of rat squalene synthase
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 622.66, ALogP 1.6, HBA 11, HBD 5, PSA 206.35, QED 0.14
Compound (SMILES): C=C(CC[C@]12O[C@H](CO)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: WAEWPFGNCDZDNF-YCBZPQNCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition of rat squalene synthase
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 636.69, ALogP 2.13, HBA 11, HBD 5, PSA 206.35, QED 0.09
Compound (SMILES): [N-]=[N+]=NC1CC(n2cc(CCC(=O)NCCCCN)c(=O)[nH]c2=O)OC1CO
InChIKey: ILSUSIIBPRNDDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.42, ALogP -0.72, HBA 8, HBD 4, PSA 188.2, QED 0.17
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CCCCC(=O)NCCCCNC(=O)CCc2cn(C3CC(N=[N+]=[N-])C(CO)O3)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIKey: GJIRSVMSHBWQPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 753.88, ALogP 2.49, HBA 12, HBD 5, PSA 246.14, QED 0.04
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CCCCC(=O)NCCCCCCCCCCCCNc2ccn(C3CCC(CO)O3)c(=O)n2)c(=O)[nH]c1=O
InChIKey: RLKILMJAZQUIFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 753.02, ALogP 6.39, HBA 11, HBD 4, PSA 160.34, QED 0.06
Compound (SMILES): CCc1c(C)nc(O)c(NC(=O)CCCC(=O)OC)c1Cc1cc(C)cc(C)c1
InChIKey: VPUGTSNKBRDYCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 398.5, ALogP 4.15, HBA 5, HBD 2, PSA 88.52, QED 0.65
Compound (SMILES): O=C(Nc1cccc2c1C(=O)C(=O)C=C2c1ccccc1)OCc1ccccc1
InChIKey: WWVYGPDTUNFDNL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 383.4, ALogP 4.63, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)C(=O)C=C2c1ccccc1)OCc1ccccc1
InChIKey: PDYXXZUGPBEYAK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 383.4, ALogP 4.63, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): C=C(CC[C@]12O[C@H](CO)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](O)[C@H](C)Cc1ccccc1
InChIKey: CBYABJNRNPSOFP-LXQXVMAUSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition of rat squalene synthase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 636.74, ALogP 2.44, HBA 10, HBD 6, PSA 200.28, QED 0.11
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)OC)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: WDWWMVPZYZUPNN-HJCGNFHPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity measured against rat squalene synthase(SQS) enzyme
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 552.53, ALogP -0.21, HBA 11, HBD 5, PSA 206.35, QED 0.18
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YFXAPTTTXDTWSV-QBPKDAKJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant matrix metalloprotease 1
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 408.43, ALogP -0.69, HBA 7, HBD 5, PSA 147.4, QED 0.33
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: LQZDEWIIFWHTLX-BRSBDYLESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant matrix metalloprotease 1
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 438.46, ALogP -0.77, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2C(=O)NOC2=O)cc1
InChIKey: QBQLYIISSRXYKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity for murine PPAR alpha receptor in transcriptional activation assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 392.41, ALogP 3.02, HBA 6, HBD 1, PSA 90.66, QED 0.62
Compound (SMILES): O=C(CCCN1CCN(c2cccc3ccoc23)CC1)c1ccc(F)cc1
InChIKey: HUACSDTUNPSEBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 366.44, ALogP 4.36, HBA 4, HBD 0, PSA 36.69, QED 0.61
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: SAWLHUGNDHWIOE-VSUKXTEZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 550.72, ALogP 3.69, HBA 5, HBD 4, PSA 115.73, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CNCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: MKMGKCALCCOODL-XXEBQWMLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 522.69, ALogP 1.56, HBA 6, HBD 5, PSA 113.93, QED 0.34
Compound (SMILES): Cc1ccc(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C(=O)NC(C)(C)C)c1
InChIKey: WMWAEBJSURVWNU-JQYHKRKISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 528.69, ALogP 4.45, HBA 4, HBD 4, PSA 98.66, QED 0.33
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2cc(Cl)ccc2Cl)n1
InChIKey: BPPWASMMWHOTHQ-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibitory activity against Acetolactate synthase (ALS) enzyme by using the rape-root growth method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 332.21, ALogP 3.2, HBA 4, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): COc1cc(CCNCc2ccc(Cl)cc2)c(OC)cc1Br
InChIKey: FNPBKEVMBJWKPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.7, ALogP 4.45, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(Br)cc2)n1
InChIKey: BXPWTHAOSBQAKK-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibitory activity against Acetolactate synthase (ALS) enzyme by using the rape-root growth method
Measurement: IC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 328.19, ALogP 2.35, HBA 4, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(F)cc2)n1
InChIKey: VDIMUFJJXCMDEQ-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibitory activity against Acetolactate synthase (ALS) enzyme by using the rape-root growth method
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 267.29, ALogP 1.72, HBA 4, HBD 1, PSA 71.95, QED 0.92
Compound (SMILES): c1ccc(/N=N/c2ccccc2)cc1
InChIKey: DMLAVOWQYNRWNQ-BUHFOSPRSA-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 182.23, ALogP 4.1, HBA 2, HBD 0, PSA 24.72, QED 0.62
Compound (SMILES): CC(=O)OCC1C2CC3CCC1N3C/C2=C\c1ccc2ccccc2c1
InChIKey: AUASRRWSKHUBGZ-YBFXNURJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1
InChIKey: YBWCWRPCIYWQCY-SRZZPIQSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.42, ALogP 6.87, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
InChIKey: IEWAGORIVPFRDB-FBHWMOSWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human renin
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 654.83, ALogP 0.65, HBA 9, HBD 5, PSA 183.6, QED 0.13
Compound (SMILES): CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)O
InChIKey: AZPJRQASQKKGCQ-VVLGCECJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 640.8, ALogP 0.56, HBA 8, HBD 6, PSA 194.6, QED 0.14
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1)c1ccc(I)cc1
InChIKey: DLVYIOUKEJMLTA-CXUHLZMHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 554.25, ALogP 6.32, HBA 3, HBD 0, PSA 29.54, QED 0.33
Compound (SMILES): COC(=O)CC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
InChIKey: LHRPSJNSUVBZSV-WDZNRITISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 668.85, ALogP 1.04, HBA 9, HBD 5, PSA 183.6, QED 0.15
Compound (SMILES): Nc1ccc(CO[C@H]2C(=O)Nc3ccc(Cl)cc3[C@@]2(C#CC2CC2)C(F)(F)F)cc1F
InChIKey: ZGNVOHIRCCCIKG-PZJWPPBQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.83, ALogP 4.81, HBA 3, HBD 2, PSA 64.35, QED 0.4
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1cccnc1
InChIKey: OFJPVJVFIDXWGB-AZUAARDMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 420.82, ALogP 4.49, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CCc1c(C)nc(O)c(NC(=O)CNC(=O)CN)c1Cc1cc(C)cc(C)c1
InChIKey: LARRWOATVSWJNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 384.48, ALogP 1.88, HBA 5, HBD 4, PSA 117.34, QED 0.58
Compound (SMILES): O=C(NCCN1CCN(c2cccc3ccoc23)CC1)c1ccc(F)cc1
InChIKey: OETSERFTYLQOCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 367.42, ALogP 3.12, HBA 4, HBD 1, PSA 48.72, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: IRYFCWPNDIUQOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the [3H]spiperone binding to striatum Dopamine receptor D2 was determined in rat
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 356.44, ALogP 3.62, HBA 4, HBD 0, PSA 32.78, QED 0.71