lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C#Cc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CCCC1
InChIKey: HRENAONSNVROBZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.36, ALogP 2.93, HBA 3, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): O=C(O)C1=C(NC(=O)[C@@H]2C[C@H]2c2ccc3ccccc3c2)CCCC1
InChIKey: MCKFNFNXVNTBNR-ZWKOTPCHSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.4, ALogP 3.97, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)c5ccccc5)cc43)c2=O)CC1
InChIKey: DVKRGBKLBUBBRE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 555.66, ALogP 3.99, HBA 8, HBD 2, PSA 99.67, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)Cc5ccccc5)cc43)c2=O)CC1
InChIKey: QUGYQBYWGZYWAK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 569.69, ALogP 3.92, HBA 8, HBD 2, PSA 99.67, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCc5ccccc5)cc43)c2=O)CC1
InChIKey: WBCDPYPSNVABPM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 597.74, ALogP 4.7, HBA 8, HBD 2, PSA 99.67, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCCc5ccccc5)cc43)c2=O)CC1
InChIKey: VZCKRSFEOTUZRB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 611.77, ALogP 5.09, HBA 8, HBD 2, PSA 99.67, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCC(=O)NCc5ccccc5)cc43)c2=O)CC1
InChIKey: RJBQBCGUVQKYIY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 640.77, ALogP 3.77, HBA 9, HBD 3, PSA 128.77, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCC(=O)NCc5ccccc5)cc43)c2=O)CC1
InChIKey: QOHXQKYNPKCPIA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
Measurement: Ki = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 654.79, ALogP 4.16, HBA 9, HBD 3, PSA 128.77, QED 0.18
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCNCC1
InChIKey: LZAYOZUFUAMFLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 211.69, ALogP 1.91, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)NCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: BHOHPRFNAQMPCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 354.88, ALogP 3.15, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: ZHCQTOYNHYNIPE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 368.9, ALogP 3.54, HBA 4, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2sc3nc(OC)c(Cl)c(C)c3c2N)CC1
InChIKey: MAPGIJMBSHARKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 490.03, ALogP 3.41, HBA 8, HBD 2, PSA 92.95, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2sc3nc(OC)c(Cl)c(C)c3c2N)CC1
InChIKey: WRFRTCQJMMIOLF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 504.06, ALogP 3.8, HBA 8, HBD 2, PSA 92.95, QED 0.45
Compound (SMILES): Fc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: RBPWFYGIACPYRA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 246.22, ALogP 3.63, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): Fc1ccc(Oc2nccc3[nH]ccc23)c(F)c1
InChIKey: RELPPOJGGXOECP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 246.22, ALogP 3.63, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): Fc1ccc(Oc2nccc3ccoc23)c(F)c1
InChIKey: WHCSBGLJMIAOLK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 247.2, ALogP 3.9, HBA 3, HBD 0, PSA 35.26, QED 0.69
Compound (SMILES): O=C(NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)c1ccccc1
InChIKey: MAGFMLFJHURCEK-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.65, HBA 7, HBD 6, PSA 135.71, QED 0.11
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ncsc3-c3cc(Cl)cc(Cl)c3)(CC1)CC2.[I-]
InChIKey: WTURHVWVCZSMMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 413.35, ALogP 5.05, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1/C(CO)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C
InChIKey: HGDPQMSQQDGHCH-PAFBSFPRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of [3H]cortisone to [3H]cortisol conversion by SPA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 562.66, ALogP 2.7, HBA 10, HBD 1, PSA 137.96, QED 0.17
Compound (SMILES): CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\CO)[C@H]1OC(=O)c1ccccc1)O4)C2(C)C
InChIKey: AKGWHNMLBFIDGN-FGDOTZCFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 584.66, ALogP 3.05, HBA 10, HBD 1, PSA 137.96, QED 0.23
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1/C(C=O)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C
InChIKey: XDVSJAWSJDNBBA-PAFBSFPRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 560.64, ALogP 2.91, HBA 10, HBD 0, PSA 134.8, QED 0.16
Compound (SMILES): CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1OC(=O)[C@]1(C)O[C@@H]1C)O4)C2(C)C
InChIKey: SGVRPHLABCTUJY-LBGZMWTGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 562.66, ALogP 2.94, HBA 10, HBD 0, PSA 130.26, QED 0.21
Compound (SMILES): CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1OC(=O)[C@@]1(C)O[C@@H]1C)O4)C2(C)C
InChIKey: SGVRPHLABCTUJY-ZDISXRSESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 562.66, ALogP 2.94, HBA 10, HBD 0, PSA 130.26, QED 0.21
Compound (SMILES): CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(=O)[C@@]3(C)C[C@H]3C)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1OC(C)=O)O4)C2(C)C
InChIKey: MFSBCIXGQCVKQJ-ZUHYAFQTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 3.81, HBA 9, HBD 0, PSA 117.73, QED 0.21
Compound (SMILES): C=C(C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C)C(C)O
InChIKey: JGKKFQLLLISWEA-NDKQOEFDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 562.66, ALogP 2.7, HBA 10, HBD 1, PSA 137.96, QED 0.17
Compound (SMILES): CO[C@@H]1[C@H]2[C@@H]([C@@H](O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1OC(=O)c1ccccc1)O4)C2(C)C
InChIKey: VZPHVUNTCDIDFA-WTFNYUBASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 526.63, ALogP 3.5, HBA 8, HBD 1, PSA 111.66, QED 0.36
Compound (SMILES): CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(\C)[C@H]1OC(=O)c1ccccc1)O4)C2(C)C
InChIKey: XNVTVTOMGCSJTQ-UDIPHSPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 526.63, ALogP 3.5, HBA 8, HBD 1, PSA 111.66, QED 0.36
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@H]([C@H]1OC)C2(C)C
InChIKey: BIIDYFNATFTPQL-YVHMHPCRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 462.58, ALogP 2.59, HBA 7, HBD 2, PSA 105.59, QED 0.29
Compound (SMILES): CC(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(=O)[C@@]5(C)C[C@H]5C)[C@]3(/C=C(\C)[C@H]1OC(C)=O)O4)C2(C)C
InChIKey: CGRLBLUEWPCZOS-BPOUFJLISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 588.69, ALogP 3.72, HBA 10, HBD 0, PSA 134.8, QED 0.2
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]2[C@H]([C@@H](OC(=O)[C@@]3(C)C[C@H]3C)[C@H](OC(C)=O)/C(C)=C/[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(C)=O)C(=O)[C@@H]1C)C2(C)C
InChIKey: CVNNJVBDNRVAAL-BPOUFJLISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 588.69, ALogP 3.72, HBA 10, HBD 0, PSA 134.8, QED 0.2
Compound (SMILES): CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1O)O4)C2(C)C
InChIKey: YHFSLKQDIIYGRO-DZXCGNBYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 534.65, ALogP 3.15, HBA 9, HBD 1, PSA 128.73, QED 0.24
Compound (SMILES): CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(\C)[C@H]1OC(C)=O)O4)C2(C)C
InChIKey: NBOOSGFCVGWEFX-FOZGGXQVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of [3H]cortisone to [3H]cortisol conversion by SPA
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 534.65, ALogP 3.15, HBA 9, HBD 1, PSA 128.73, QED 0.24
Compound (SMILES): CC(=O)O[C@H]1[C@@H](C)C[C@@]23O[C@@]12/C=C(\C)[C@@H](O)[C@H](OC(=O)c1ccccc1)[C@H]1[C@@H]([C@@H](O)[C@@H](C)C3=O)C1(C)C
InChIKey: YZMLIFJKNZEVMR-ABZFVSIZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 512.6, ALogP 2.85, HBA 8, HBD 2, PSA 122.66, QED 0.36
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@@H](C)[C@H]3O)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@H]([C@H]1OC)C2(C)C
InChIKey: BIIDYFNATFTPQL-SYPVMEJDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 462.58, ALogP 2.59, HBA 7, HBD 2, PSA 105.59, QED 0.29
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@@H](C)[C@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C
InChIKey: JVXQNDJAWJPAFF-PMJZYICDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 504.62, ALogP 3.16, HBA 8, HBD 1, PSA 111.66, QED 0.27
Compound (SMILES): CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@@H](C)[C@@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1O)O4)C2(C)C
InChIKey: YHFSLKQDIIYGRO-NPIBCNSZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 534.65, ALogP 3.15, HBA 9, HBD 1, PSA 128.73, QED 0.24
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C
InChIKey: TYBOWMPGVAEWCC-BYTFBUCHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 546.66, ALogP 3.73, HBA 9, HBD 0, PSA 117.73, QED 0.17
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC(C)=O)C2(C)C
InChIKey: NDFXRYYKHPTWQZ-MZWRPCJGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 574.67, ALogP 3.64, HBA 10, HBD 0, PSA 134.8, QED 0.16
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C
InChIKey: JVXQNDJAWJPAFF-MCZFWMDGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 504.62, ALogP 3.16, HBA 8, HBD 1, PSA 111.66, QED 0.27
Compound (SMILES): CN1C(=O)c2[nH]c(CC3CCCC3)nc2N2CC3(CCCC3)N=C12
InChIKey: OKSKASXKXVUZIN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 327.43, ALogP 2.72, HBA 4, HBD 1, PSA 64.59, QED 0.91
Compound (SMILES): CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)CI
InChIKey: DKYMRAKSIWFPNE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) after 1 hr by Z'-LYTE kinase assay in presence of 75 uM ATP
Measurement: IC50 = 16130 nM (pChEMBL 4.789999961853027)
Descriptors: MW 390.22, ALogP 2.89, HBA 3, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): C=CCn1cnc2c1N=CN1C2=N[C@](C)(C(=O)O)[C@@H](O)[C@@]1(C)O
InChIKey: JPGIAOBCYZRGFF-KWCYVHTRSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of wild-type CFTR (unknown origin) expressed in forskolin-stimulated CHO cells assessed as increase in iodide efflux by gamma counting
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 319.32, ALogP -0.28, HBA 8, HBD 3, PSA 123.54, QED 0.66
Compound (SMILES): C=CCn1cnc2c1N=CN1C2=N[C@](C)(C(=O)O)[C@H](O)[C@]1(C)O
InChIKey: JPGIAOBCYZRGFF-UBHSHLNASA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of wild-type CFTR (unknown origin) expressed in forskolin-stimulated CHO cells assessed as increase in iodide efflux by gamma counting
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 319.32, ALogP -0.28, HBA 8, HBD 3, PSA 123.54, QED 0.66
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cn21)NCC1CCOCC1
InChIKey: GUZJUXQQGHIDBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 435.45, ALogP 3.39, HBA 4, HBD 2, PSA 72.36, QED 0.76
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cn21)NCC1CCCCC1
InChIKey: PKRBTUYJUUCTBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 433.47, ALogP 4.55, HBA 3, HBD 2, PSA 63.13, QED 0.73
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3ccccc3F)cn21)NCC1CCCCC1
InChIKey: FAUBVGRKHQVHTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 383.47, ALogP 3.67, HBA 3, HBD 2, PSA 63.13, QED 0.83
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3cccc(F)c3)cn21)NCC1CCCCC1
InChIKey: DGBIYWPBTYDPDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 383.47, ALogP 3.67, HBA 3, HBD 2, PSA 63.13, QED 0.83
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3ccc(F)c(F)c3)cn21)NCC1CCCCC1
InChIKey: SGXRBZAUSKURHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 401.46, ALogP 3.8, HBA 3, HBD 2, PSA 63.13, QED 0.8
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3ccnc(Cl)n3)cn21)NCC1CCCCC1
InChIKey: YJCCOUKVNAPQTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 401.9, ALogP 2.97, HBA 5, HBD 2, PSA 88.91, QED 0.75
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3cn[nH]c3)cn21)NCc1cccc(F)c1
InChIKey: MFMLSRTXWSRZJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 367.38, ALogP 2.01, HBA 4, HBD 3, PSA 91.81, QED 0.64
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3ccc(F)c(F)c3)cn21)NCc1ccco1
InChIKey: RDHJWXPEAUFUNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.37, ALogP 3.02, HBA 4, HBD 2, PSA 76.27, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)NCCCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: WQIQKJZEKYFKAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.93, ALogP 3.93, HBA 4, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2sc3nc(OC)c(Cl)c(C)c3c2N)CC1
InChIKey: RULOOZJTFYDVKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 518.08, ALogP 4.19, HBA 8, HBD 2, PSA 92.95, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2sc3nc(OC)c(Cl)c(C)c3c2N)CC1
InChIKey: HNFWRWQITYFMNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 532.11, ALogP 4.58, HBA 8, HBD 2, PSA 92.95, QED 0.37
Compound (SMILES): COc1nc2sc(C(=O)NCCCCCCN3CCC(c4ccc(Cl)cc4)CC3)c(N)c2c(C)c1Cl
InChIKey: VDABMKZNXMFUQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 549.57, ALogP 6.67, HBA 6, HBD 2, PSA 80.48, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: RGAGEHAXWCECRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 416.39, ALogP 4.81, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): COc1nc2sc(C(=O)NCCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c(N)c2c(C)c1Cl
InChIKey: YPDIYQUBODHVII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 570.97, ALogP 5.88, HBA 7, HBD 2, PSA 83.72, QED 0.31
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCOCC5)cc4)cc3)ccc(O)c2[nH]1
InChIKey: GPANSMBREMKPKY-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544.65, ALogP 3.55, HBA 8, HBD 5, PSA 119.08, QED 0.17
Compound (SMILES): CS(=O)(=O)N1CCN(CCOc2ccc(Nc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)CC1
InChIKey: RIXSFNWLADAXSB-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 621.76, ALogP 2.8, HBA 9, HBD 5, PSA 147.23, QED 0.14
Compound (SMILES): CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(F)cc3)CC2)cc1
InChIKey: ZNBAXIPHEFMSPS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 491.01, ALogP 6, HBA 4, HBD 1, PSA 49.64, QED 0.36
Compound (SMILES): CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: JZEFDHAAEABKGE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 492, ALogP 4.95, HBA 5, HBD 1, PSA 52.88, QED 0.41
Compound (SMILES): CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: JAKPRCPHHDOYBZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 558, ALogP 5.71, HBA 6, HBD 1, PSA 62.11, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(N)N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2N=C1
InChIKey: FTXNPYIPSVJOQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 582.44, ALogP 3.01, HBA 10, HBD 2, PSA 157.73, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2nc4c5ccccc5nc-4nc32)cc1
InChIKey: JGFZOVCDSIRYEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 570.43, ALogP 4.8, HBA 8, HBD 1, PSA 121.06, QED 0.33
Compound (SMILES): CC(=O)N1C(=O)/C(=N\n2cnc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c2=N)c2ccccc21
InChIKey: DJUQICCUITZIHK-PYHJOOOVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 630.48, ALogP 3.53, HBA 9, HBD 2, PSA 156.5, QED 0.31
Compound (SMILES): O=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCc4ccc(O)cc4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIKey: CUBPKSUGCMULEZ-UWQNPUKESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescein-labeled BAK from His-tagged BCL-XL (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 350.46, ALogP 4.29, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): O=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCCCc4ccc(O)cc4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIKey: PKNDHVGUXLBYND-YMFHZNNKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescein-labeled BAK from His-tagged BCL-XL (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 378.51, ALogP 5.07, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): O=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCCCCCc4ccc(O)cc4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIKey: OMHJQGZJZUFMMT-AJHRVBBASA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescein-labeled BAK from His-tagged BCL-XL (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.57, ALogP 5.85, HBA 2, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): O=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCc4ccc(O)c(O)c4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIKey: WRFCXWWPRNBPHO-WZQJHFQRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescein-labeled BAK from His-tagged BCL-XL (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 366.46, ALogP 3.99, HBA 3, HBD 3, PSA 77.76, QED 0.54
Compound (SMILES): O=C(N[C@@H](CO)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: NTTZRQZDCPHUPP-MNOVXSKESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Suc-Ala-Ala-Phe-AMC as substrate after 30 mins by fluorimetry
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 283.35, ALogP 0.34, HBA 4, HBD 4, PSA 86.63, QED 0.54
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: FMCIYEXLRNOOTJ-JLLWLGSASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Suc-Ala-Ala-Phe-AMC as substrate after 30 mins by fluorimetry
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 297.38, ALogP 0.73, HBA 4, HBD 4, PSA 86.63, QED 0.56
Compound (SMILES): CC(NC1CC1)C(=O)c1cccc(Cl)c1.Cl
InChIKey: KAVKLTFECFTRLH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated dopamine uptake in rat synaptosomes
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 223.7, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): C[C@H](NC1CC1)C(=O)c1cccc(Cl)c1.Cl
InChIKey: KAVKLTFECFTRLH-QRPNPIFTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated dopamine uptake in rat synaptosomes
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 223.7, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): C[C@@H](NC1CC1)C(=O)c1cccc(Cl)c1.Cl
InChIKey: KAVKLTFECFTRLH-DDWIOCJRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated dopamine uptake in rat synaptosomes
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 223.7, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCNC(C)C(=O)c1cccc(Cl)c1
InChIKey: ZMJIUWPWADQNLC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated dopamine uptake in rat synaptosomes
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 211.69, ALogP 2.52, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(NC1CC1)C(=O)c1cccc(Br)c1.Cl
InChIKey: RRCPPJSKVGNERA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated dopamine uptake in rat synaptosomes
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 268.15, ALogP 2.77, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)C(C)NC2CC2)c1.O=C(O)/C=C/C(=O)O
InChIKey: XZZAUYYNSPXRGC-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated dopamine uptake in rat synaptosomes
Measurement: IC50 = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 203.28, ALogP 2.32, HBA 2, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): COc1cccc(C(=O)C(C)NC2CC2)c1.Cl
InChIKey: QTWRMZNTSSDFFZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated dopamine uptake in rat synaptosomes
Measurement: IC50 = 2372 nM (pChEMBL 5.619999885559082)
Descriptors: MW 219.28, ALogP 2.02, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CC(NC1CC1)C(=O)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O
InChIKey: USFNWTYWTKRCCN-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated dopamine uptake in rat synaptosomes
Measurement: IC50 = 2011 nM (pChEMBL 5.699999809265137)
Descriptors: MW 223.7, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)C(C)NC2CC2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: YMEOVQVIOMPXPW-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated dopamine uptake in rat synaptosomes
Measurement: IC50 = 1103 nM (pChEMBL 5.960000038146973)
Descriptors: MW 203.28, ALogP 2.32, HBA 2, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): CC(NC1CC1)C(=O)c1ccc(Cl)c(Cl)c1.Cl
InChIKey: FLUCPARIPICTSF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated dopamine uptake in rat synaptosomes
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 258.15, ALogP 3.32, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)C(C)NC2CC2)cc1Cl.Cl
InChIKey: SWKNZNVQYXXKKN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated dopamine uptake in rat synaptosomes
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 237.73, ALogP 2.97, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(N)Cc1cccc(Cl)c1.Cl
InChIKey: FTQFHXURUUGDCN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat synaptosomes
Measurement: EC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 169.65, ALogP 2.23, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CNC(C)C(=O)c1cccc(Cl)c1.Cl
InChIKey: QXEPSICDXPPHTO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat synaptosomes
Measurement: EC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 197.66, ALogP 2.13, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): CCC(Cc1ccccc1)NC.Cl
InChIKey: WUPJQYUXBYTUPA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat synaptosomes
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 163.26, ALogP 2.23, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CCC(NC)C(=O)c1ccccc1
InChIKey: DDPMGIMJSRUULN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat synaptosomes
Measurement: EC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 177.25, ALogP 1.87, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CCNC(C)C(=O)c1ccccc1
InChIKey: LYMHIBZGTAPASQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)-mediated dopamine reuptake
Measurement: Ki = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 177.25, ALogP 1.87, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): COc1cc2c(cc1[C@@H](C)NCc1ccccc1)C=CC(C)(C)O2
InChIKey: YYHBOUVNIMWRMK-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 323.44, ALogP 4.73, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): COc1cc2c(cc1[C@H](C)NCc1ccccc1)C=CC(C)(C)O2
InChIKey: YYHBOUVNIMWRMK-HNNXBMFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 323.44, ALogP 4.73, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21)NCc1ccco1
InChIKey: PESUPVJYOACSIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 383.83, ALogP 3.39, HBA 4, HBD 2, PSA 76.27, QED 0.71
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3cc(Cl)ccc3F)cn21)NCc1ccco1
InChIKey: WXUASMCUCJXLCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 401.82, ALogP 3.53, HBA 4, HBD 2, PSA 76.27, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1-c1cc2n(c1)C(CC(=O)NCc1ccco1)CNC2=O
InChIKey: WGVAYUCPTIUNJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.86, ALogP 3.7, HBA 4, HBD 2, PSA 76.27, QED 0.69
Compound (SMILES): NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(-c3ccnc(F)c3)cn21)c1ccccc1
InChIKey: MCZCAWWHZGEUFE-ZWKOTPCHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.45, ALogP 2.18, HBA 5, HBD 3, PSA 102.04, QED 0.55
Compound (SMILES): NC[C@@H](NC(=O)C[C@@H]1CNC(=O)c2cc(-c3ccnc(F)c3)cn21)c1ccccc1
InChIKey: MCZCAWWHZGEUFE-QZTJIDSGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.45, ALogP 2.18, HBA 5, HBD 3, PSA 102.04, QED 0.55
Compound (SMILES): NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)c1ccccc1
InChIKey: FRTFBLDBKLPEEG-VQTJNVASSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.46, ALogP 2.79, HBA 4, HBD 3, PSA 89.15, QED 0.59
Compound (SMILES): O=C(C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)N[C@H](CO)C1CCCCC1
InChIKey: LVPUPCZWFVIOGD-VQTJNVASSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.49, ALogP 3.03, HBA 4, HBD 3, PSA 83.36, QED 0.68
Compound (SMILES): O=C(C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)N[C@H](CO)c1ccccc1
InChIKey: RCYKJOARDMHTPJ-VQTJNVASSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 407.45, ALogP 2.82, HBA 4, HBD 3, PSA 83.36, QED 0.59
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)NCc1cccc(Cl)c1)CC2
InChIKey: FYEBGZDULBQGEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 359.86, ALogP 3.22, HBA 4, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)sc2n1
InChIKey: YEDOJNFKHXVFHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 520.53, ALogP 5.52, HBA 6, HBD 2, PSA 74.49, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2sc3nc(C)cc(C)c3c2N)CC1
InChIKey: KUBIIYUHICAQBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 481.67, ALogP 4.23, HBA 7, HBD 2, PSA 83.72, QED 0.45
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCNCC5)cc4)cc3)ccc(O)c2[nH]1
InChIKey: RWBDYOUHRBKWMC-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 543.67, ALogP 3.13, HBA 8, HBD 6, PSA 121.88, QED 0.15
Compound (SMILES): COc1ccc(CN[C@H]2CCC[C@@H]3[C@@H]2NC(=O)C(=O)N3Cc2ccc(OC)cc2)cc1
InChIKey: AMNQEEATZWWARG-BHDDXSALSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 423.51, ALogP 2.24, HBA 5, HBD 2, PSA 79.9, QED 0.67
Compound (SMILES): O=C1N[C@@H]2[C@@H](NCc3ccc(Cl)cc3)CCC[C@H]2N(Cc2ccc(Cl)cc2)C1=O
InChIKey: FJGBENDAQCPFRL-XUVXKRRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 432.35, ALogP 3.53, HBA 3, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: FTILCKRWMSJYSB-ZWEKWIFMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa-opioid receptor in guinea pig brain membrane
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.6, ALogP 3.96, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: ZHKYFXNJJRCRFO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 = 11540 nM (pChEMBL 4.940000057220459)
Descriptors: MW 558, ALogP 5.71, HBA 6, HBD 1, PSA 62.11, QED 0.32
Compound (SMILES): CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(F)cc3)CC2)cc1
InChIKey: AGELGZUNOBHRLJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 491.01, ALogP 6, HBA 4, HBD 1, PSA 49.64, QED 0.36
Compound (SMILES): CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: LNTJQFBTDQICKN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 507.47, ALogP 6.52, HBA 4, HBD 1, PSA 49.64, QED 0.32
Compound (SMILES): CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NPSUKLHLCCMRQW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 507.47, ALogP 6.52, HBA 4, HBD 1, PSA 49.64, QED 0.32
Compound (SMILES): CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: CYCDARWXZPYIBX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.02, ALogP 6.76, HBA 5, HBD 1, PSA 58.87, QED 0.27