lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CCc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIKey: RUQUDACHXCMJAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.45, ALogP 5.28, HBA 3, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): COCCCc1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIKey: FXNOAAARUWKILS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.41, ALogP 4.48, HBA 3, HBD 3, PSA 79.04, QED 0.51
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1CCc1ccccc1)Nc1cccc2[nH]ncc12
InChIKey: RDQVXVARZKPMTQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.45, ALogP 5.69, HBA 2, HBD 3, PSA 69.81, QED 0.36
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1Oc1ccccc1)Nc1cccc2[nH]ncc12
InChIKey: DJEDNXJNAJTTJM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.4, ALogP 5.7, HBA 3, HBD 3, PSA 79.04, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cn1
InChIKey: ODNFIZWBPRWOLE-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 331.46, ALogP 4.63, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: LQLTVDHLUGEPRE-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 341.46, ALogP 4.8, HBA 3, HBD 0, PSA 39.92, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2ncccc2c1
InChIKey: HUQYUKHHFHNJRR-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 240.35, ALogP 3.26, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Cc1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: CGOSLGDEUKJOJV-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 254.38, ALogP 3.57, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(C3CC3)ccc2c1
InChIKey: HRMBWUJLMDNIED-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 280.42, ALogP 4.14, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2Cl)S1(=O)=O
InChIKey: HZFCYBLDOJMSFO-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 381.89, ALogP 2.51, HBA 4, HBD 2, PSA 72.88, QED 0.81
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2C)S1(=O)=O
InChIKey: HSMMZWQHSZFBQK-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 361.47, ALogP 2.17, HBA 4, HBD 2, PSA 72.88, QED 0.83
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2C)S1(=O)=O
InChIKey: HSMMZWQHSZFBQK-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 361.47, ALogP 2.17, HBA 4, HBD 2, PSA 72.88, QED 0.83
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2cccc(OC)c2)S1(=O)=O
InChIKey: PKVDODLSCSUTRW-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.47, ALogP 1.87, HBA 5, HBD 2, PSA 82.11, QED 0.77
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2cccc(OC)c2)S1(=O)=O
InChIKey: PKVDODLSCSUTRW-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 377.47, ALogP 1.87, HBA 5, HBD 2, PSA 82.11, QED 0.77
Compound (SMILES): Cc1cn(-c2cc(NC(=O)Nc3ccc(-c4nc5[nH]ncc5[nH]4)c(C)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DIMKSBQDWMXKAH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.45, ALogP 5.42, HBA 5, HBD 4, PSA 116.31, QED 0.27
Compound (SMILES): CN1CCC(C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIKey: WMXFMQUBMUSJBJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 319.79, ALogP 2.46, HBA 3, HBD 2, PSA 65.2, QED 0.89
Compound (SMILES): NCC(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: VWNTXLKHVHGBHD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 251.67, ALogP 1.08, HBA 3, HBD 3, PSA 87.98, QED 0.75
Compound (SMILES): NC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1cccc(Cl)c1
InChIKey: BGYDDVRMCVTECM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 362.22, ALogP 3.47, HBA 3, HBD 3, PSA 87.98, QED 0.67
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccccc1-c1ccccc1
InChIKey: QQOZWRPUOVGJDS-WVXBCFDCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 439.6, ALogP 7.07, HBA 2, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cc(Cl)ccc1C
InChIKey: ZOMODUIYBKFQKZ-KBMIEXCESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 411.97, ALogP 6.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc(C)c1
InChIKey: XNLOKBBHYUNDHJ-CJFMBICVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.53, ALogP 5.71, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cc2OC)c1
InChIKey: IVQNYSRYAHADJO-FQRUVTKNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 420.55, ALogP 4.76, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: TWQIOOHEKFFYJQ-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 432.91, ALogP 5.53, HBA 3, HBD 2, PSA 71.33, QED 0.42
Compound (SMILES): Cc1cc2cccc(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c2n1Cc1cccc(Cl)c1
InChIKey: BQDKQRRXORHZRW-KRWDZBQOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human Prostanoid DP1 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 446.93, ALogP 5.84, HBA 3, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)CC(c2cc(F)cc(F)c2F)CC1
InChIKey: DTHHTBOBQCINEW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.41, ALogP 4.04, HBA 6, HBD 2, PSA 118.21, QED 0.38
Compound (SMILES): NC(Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)O)CC(c2cc(F)cc(F)c2F)CC1
InChIKey: HWMSFDDABVZFCQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.43, ALogP 2.98, HBA 7, HBD 3, PSA 144.23, QED 0.33
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)CC(c2ccc(F)nc2)CC1
InChIKey: IYSUVAFFXBQGFQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 455.42, ALogP 3.16, HBA 7, HBD 2, PSA 131.1, QED 0.52
Compound (SMILES): C[C@H]1CC(NC(=O)CCc2nc(-c3ccc(F)cn3)no2)=C(C(=O)O)C[C@H]1c1cc(F)cc(F)c1F
InChIKey: ZZCJGLUZCDJRRY-SMDDNHRTSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.44, ALogP 4.29, HBA 6, HBD 2, PSA 118.21, QED 0.36
Compound (SMILES): CCCc1nc(C)c2c(OCCCc3ccccc3)nc3ccc(OC)nc3n12
InChIKey: YTHBIMNEJCMPJN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 390.49, ALogP 4.56, HBA 6, HBD 0, PSA 61.54, QED 0.41
Compound (SMILES): COc1ccc2nc(SC)c3c(C)nc(C)n3c2n1
InChIKey: WEEBUMPNLCNWGN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 274.35, ALogP 2.62, HBA 6, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): CCc1nc(C)c2c(SC)nc3ccc(OC)nc3n12
InChIKey: HDGZNRSMFMXZTN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 288.38, ALogP 2.88, HBA 6, HBD 0, PSA 52.31, QED 0.69
Compound (SMILES): CCCc1nc(C)c2c(SC)nc3ccc(OC)nc3n12
InChIKey: VOMJBMAMFSXESM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 302.4, ALogP 3.27, HBA 6, HBD 0, PSA 52.31, QED 0.69
Compound (SMILES): CCc1nc(C)c2c([S+](C)[O-])nc3ccc(OC)nc3n12
InChIKey: CONCXQYRMKATOR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 304.38, ALogP 1.89, HBA 6, HBD 0, PSA 75.37, QED 0.69
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(F)cc1)NO
InChIKey: FFOBSVYYGFGUBV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 311.31, ALogP 1.33, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(Cl)cc1)NO
InChIKey: SZXKMGUTGNVAMC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 327.77, ALogP 1.85, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(Br)cc1)NO
InChIKey: RVWKGSCHYRXCNC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.22, ALogP 1.95, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1cccc(Br)c1)NO
InChIKey: FKBINUQUENYAFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 372.22, ALogP 1.95, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(I)cc1)NO
InChIKey: FWBKUFKXMVZPTG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.22, ALogP 1.8, HBA 4, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=O)NCCCCCC(=O)NO)cc1
InChIKey: XDTIBLCTJRACBX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 349.43, ALogP 2.49, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): Cc1cc(OCCCN2CCCC(N(C)C)C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: XQUIDTKKCWMBJK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.56, ALogP 4.78, HBA 4, HBD 1, PSA 44.39, QED 0.55
Compound (SMILES): Cc1cc(OCCCN2CC3CCCNC3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: VORZMLWIEYTBEN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 422.55, ALogP 4.44, HBA 4, HBD 2, PSA 53.18, QED 0.58
Compound (SMILES): Cc1cc(OCCCN2CC3CCCN(C)C3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: RCRPDVSTEDUJHC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 436.58, ALogP 4.78, HBA 4, HBD 1, PSA 44.39, QED 0.57
Compound (SMILES): Cc1cc(OCCCN2C[C@H]3CCCN[C@H]3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: VORZMLWIEYTBEN-JPYJTQIMSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.55, ALogP 4.44, HBA 4, HBD 2, PSA 53.18, QED 0.58
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIKey: KKUFFRZDMKEAGO-WJOKGBTCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 698.48, ALogP 10.43, HBA 3, HBD 1, PSA 46.53, QED 0.16
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)ccc2O[C@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: CRMKKTGWCSAERD-LDLOPFEMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 646.81, ALogP 10.58, HBA 4, HBD 1, PSA 55.76, QED 0.15
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1-c1ccc(Cl)cc1
InChIKey: ASAPNNLBIMTRGL-KXQOOQHDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 651.23, ALogP 11.22, HBA 3, HBD 1, PSA 46.53, QED 0.16
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIKey: DGJKGKLJIWOWJR-YTTGMZPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 712.5, ALogP 10.82, HBA 3, HBD 1, PSA 46.53, QED 0.15
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCN2CCCC2)cc1
InChIKey: YQCTUETUMMKYGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 304.48, ALogP 3.78, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CCN(CC)CCCCOc1ccc(CN(CC)CC)cc1
InChIKey: LKWSLXYXCKNLKD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 306.49, ALogP 4.03, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): CCCN(CCC)CCCCOc1ccc(CN(CC)CC)cc1
InChIKey: JXDHMYKXSASXPJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 13680 nM (pChEMBL 4.860000133514404)
Descriptors: MW 334.55, ALogP 4.81, HBA 3, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): CCCCN(CCCC)CCCCOc1ccc(CN(CC)CC)cc1
InChIKey: HMZXNZBXXGPQEG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 362.6, ALogP 5.59, HBA 3, HBD 0, PSA 15.71, QED 0.36
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCN2CCCC2)cc1
InChIKey: KKPXVGUQAVWREI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.51, ALogP 4.17, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCN2CCCCC2)cc1
InChIKey: GOQLUTFOAOFDJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 332.53, ALogP 4.56, HBA 3, HBD 0, PSA 15.71, QED 0.55
Compound (SMILES): CC(C)c1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIKey: AOSJXSAUANWNRE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.38, ALogP 5.03, HBA 2, HBD 3, PSA 69.81, QED 0.6
Compound (SMILES): CC(C)(F)CCc1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIKey: OUZXVFKEKUTOBE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.43, ALogP 5.58, HBA 2, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): CC(C)(C)CCc1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIKey: FBQUVJYWWSIYAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 418.46, ALogP 5.88, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)C)cccc21
InChIKey: SMJCAASNPAKOIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced effect at pH 5.5
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.49, ALogP 5.89, HBA 3, HBD 2, PSA 58.95, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(C(C)(C)C)ccc2c1
InChIKey: SNWGSQTYVCUKGJ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.46, ALogP 4.56, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccoc3)ccc2c1
InChIKey: ZTMMRPYTOJQXRD-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.41, ALogP 4.52, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccsc3)ccc2c1
InChIKey: VWVKTJUUIXCTMF-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 322.48, ALogP 4.99, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: VRYZIAQDGOAPGT-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 334.47, ALogP 4.27, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1C
InChIKey: DTNZMCVNYXFSAS-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.47, ALogP 3.97, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccc(F)cc2)S1(=O)=O
InChIKey: VUEFLJKLCMGDEG-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccc(F)cc2)S1(=O)=O
InChIKey: VUEFLJKLCMGDEG-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccc(F)cc2F)S1(=O)=O
InChIKey: JWVNRZQALLUPMN-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccc(F)cc2F)S1(=O)=O
InChIKey: JWVNRZQALLUPMN-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2cc(F)ccc2F)S1(=O)=O
InChIKey: UJEHPOIYQOLYRD-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): O=c1[nH]ccc2cc(NS(=O)(=O)Cc3ccccc3)ccc12
InChIKey: INMMQIQAKXYUED-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 2.47, HBA 3, HBD 2, PSA 79.03, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(c1)CNNC2=O
InChIKey: GPXGTVPWAQLMKR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.32, ALogP 1.62, HBA 3, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CCNCC1
InChIKey: NPTNKUJRERCZCS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 305.77, ALogP 2.12, HBA 3, HBD 3, PSA 73.99, QED 0.8
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CCNC1
InChIKey: SMXQRAQBLWKTHV-SECBINFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 291.74, ALogP 1.73, HBA 3, HBD 3, PSA 73.99, QED 0.79
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CCCNC1
InChIKey: SWYSWGCWSQBRGL-SNVBAGLBSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 305.77, ALogP 2.12, HBA 3, HBD 3, PSA 73.99, QED 0.8
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1(c2ccccc2)CCNCC1
InChIKey: LBILNJQUSFJDSG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 381.86, ALogP 3.44, HBA 3, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1(c2ccccc2)CCNC1
InChIKey: INDPYWCMGKQCEY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 367.84, ALogP 3.05, HBA 3, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCCC1c1ccccc1
InChIKey: UJKZFUPTYOOVQJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 381.86, ALogP 3.51, HBA 3, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc(NC(C)=O)c1
InChIKey: DZTLOLIBSNAFTP-QFQXNSOFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 420.55, ALogP 5.36, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc(-c2ccccc2)c1
InChIKey: CTBZDBSILXBDGE-FYBSXPHGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 439.6, ALogP 7.07, HBA 2, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(Cl)cc1
InChIKey: MAMFPWJIWGBXFE-NTKDMRAZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 397.95, ALogP 6.06, HBA 2, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(Cl)cc1C
InChIKey: MVJHCHSVFFDHAX-KBMIEXCESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 411.97, ALogP 6.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): C[C@H](NC(=O)c1cccc2c(Cl)cn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: RMUKIVLVEMOFHB-HNNXBMFYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2alpha from human prostanoid FP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 930 nM (pChEMBL 6.0320000648498535)
Descriptors: MW 467.35, ALogP 6.19, HBA 3, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): Cc1cn(Cc2cccc(Cl)c2)c2c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)cccc12
InChIKey: XTRLBRLYAATAGR-KRWDZBQOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human Prostanoid DP1 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.93, ALogP 5.84, HBA 3, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: LFJXCZVMRYLIQY-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 467.35, ALogP 6.19, HBA 3, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1cc(F)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: UCTQPNSFBJKPRX-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 450.9, ALogP 5.67, HBA 3, HBD 2, PSA 71.33, QED 0.4
Compound (SMILES): CCCc1nc(C)c2c([S+](C)[O-])nc3ccc(OC)nc3n12
InChIKey: XCRVMKQOHLZNGM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 318.4, ALogP 2.28, HBA 6, HBD 0, PSA 75.37, QED 0.69
Compound (SMILES): CCCc1nc(C)c2c(S(C)(=O)=O)nc3ccc(OC)nc3n12
InChIKey: OQCOTUFOPUUTPJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 334.4, ALogP 1.95, HBA 7, HBD 0, PSA 86.45, QED 0.72
Compound (SMILES): CCc1nc(C)c2c(NC)nc3ccc(OC)nc3n12
InChIKey: DGOLKFWRKBPLSU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 271.32, ALogP 2.2, HBA 6, HBD 1, PSA 64.34, QED 0.79
Compound (SMILES): CCCc1nc(C)c2c(NC)nc3ccc(OC)nc3n12
InChIKey: MAOBVHVBTOQFTB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 285.35, ALogP 2.59, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CCCc1nc(C)c2c(N(C)C)nc3ccc(OC)nc3n12
InChIKey: SLKDUSRQPIAILN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 299.38, ALogP 2.61, HBA 6, HBD 0, PSA 55.55, QED 0.74
Compound (SMILES): CCCc1nc(C)c2c(C#N)nc3ccc(OC)nc3n12
InChIKey: GQYPTVVKCVYXLX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 281.32, ALogP 2.42, HBA 6, HBD 0, PSA 76.1, QED 0.74
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1)NO
InChIKey: KVLGBDQRHFSXJT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 338.32, ALogP 1.1, HBA 6, HBD 4, PSA 150.67, QED 0.24
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1cccc([N+](=O)[O-])c1)NO
InChIKey: LDEACJSXNFAXLK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 338.32, ALogP 1.1, HBA 6, HBD 4, PSA 150.67, QED 0.24
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1c(Cl)cccc1Cl)NO
InChIKey: PCXGOLKJYZHJAB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 362.21, ALogP 2.5, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc2ccccc2c1)NO
InChIKey: HPXNIWNVCNUTRT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 343.38, ALogP 2.35, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)NO
InChIKey: NDMLEXAVXKGATA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 426.47, ALogP 2.37, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): Cc1cc(OCCCN2C[C@@H]3CCCN[C@@H]3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: VORZMLWIEYTBEN-FDDCHVKYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.55, ALogP 4.44, HBA 4, HBD 2, PSA 53.18, QED 0.58
Compound (SMILES): Cc1cc(OCCCN2CC3CCNC3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: GWXYGVYIVWODLJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 408.52, ALogP 4.05, HBA 4, HBD 2, PSA 53.18, QED 0.6
Compound (SMILES): Cc1cc(OCCCN2CC3CNC3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: YCSWCSOYFZCSAB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.49, ALogP 3.66, HBA 4, HBD 2, PSA 53.18, QED 0.63
Compound (SMILES): Cc1cc(OCCCN2CC3NC3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: QSQGSZFGWGGJAK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 3.41, HBA 4, HBD 2, PSA 63.09, QED 0.51
Compound (SMILES): CCCCc1sc2ccccc2c1-c1ccc(-c2ccc(OCC(=O)O)cc2)cc1
InChIKey: SPUFCGGPWNIDCG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to human recombinant PTP1B
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 416.54, ALogP 7.04, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CCCCc1sc2ccccc2c1-c1ccc(-c2ccc(O[C@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: GILGJJVLNYZSAA-GDLZYMKVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 506.67, ALogP 8.65, HBA 3, HBD 1, PSA 46.53, QED 0.21
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCN2CCN(C)CC2)cc1
InChIKey: SFDPMTGAVWLFTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 347.55, ALogP 3.32, HBA 4, HBD 0, PSA 18.95, QED 0.57
Compound (SMILES): CCN1CCN(CCCCCOc2ccc(CN(CC)CC)cc2)CC1
InChIKey: GNJQUDFEDYEQKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 361.57, ALogP 3.72, HBA 4, HBD 0, PSA 18.95, QED 0.53
Compound (SMILES): CCN(CC)CCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: YYEPQRVDYRQJIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 320.52, ALogP 4.42, HBA 3, HBD 0, PSA 15.71, QED 0.5
Compound (SMILES): CCCN(CCC)CCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: OWOMDRQZDXTUDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 348.58, ALogP 5.2, HBA 3, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): CCCCN(CCCC)CCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: HGBWOIVRBIPLJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 376.63, ALogP 5.98, HBA 3, HBD 0, PSA 15.71, QED 0.31
Compound (SMILES): CCn1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)C)cccc21
InChIKey: SKSCIJHXPIDTOF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced effect at pH 5.5
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 446.52, ALogP 6.38, HBA 3, HBD 2, PSA 58.95, QED 0.46
Compound (SMILES): CC(C)n1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)C)cccc21
InChIKey: IQUBPHJOSZTZTM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced effect at pH 5.5
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 460.54, ALogP 6.94, HBA 3, HBD 2, PSA 58.95, QED 0.42
Compound (SMILES): Cc1noc(C)c1CN1C(C)(c2c(C)n(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O
InChIKey: DQZCAYNERUBNFX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.56, ALogP 4.11, HBA 6, HBD 1, PSA 105.64, QED 0.46
Compound (SMILES): Cc1noc(C)c1CN1C(c2c(C)n(CC(=O)O)c3ccccc23)CCS1(=O)=O
InChIKey: CTQQSZNYLQIYHA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 417.49, ALogP 2.92, HBA 6, HBD 1, PSA 105.64, QED 0.68
Compound (SMILES): Cc1n[nH]cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: RXMDPWZLESOEDF-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 320.44, ALogP 3.96, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccn[nH]3)ccc2c1
InChIKey: MNBLFGKPLGBLBJ-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.41, ALogP 3.65, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cn[nH]c3)ccc2c1
InChIKey: CBYMJXSYCPSHQC-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.41, ALogP 3.65, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)on1
InChIKey: YFORIZAFPLSIPG-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 379.46, ALogP 4.09, HBA 6, HBD 0, PSA 68.46, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)noc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: STCHMMQIQVRPTC-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 393.49, ALogP 4.4, HBA 6, HBD 0, PSA 68.46, QED 0.58
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2cc(F)ccc2F)S1(=O)=O
InChIKey: UJEHPOIYQOLYRD-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2c(F)cccc2F)S1(=O)=O
InChIKey: KCQQWPYAESYXHU-GFCCVEGCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2c(F)cccc2F)S1(=O)=O
InChIKey: KCQQWPYAESYXHU-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccc(F)c(F)c2)S1(=O)=O
InChIKey: RDRQTGHODUVHMX-CYBMUJFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in CHO cells
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccc(F)c(F)c2)S1(=O)=O
InChIKey: RDRQTGHODUVHMX-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8