lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H]1CC[C@](C)(N2CCC(N3C(=O)Cc4ccc(C)cc43)CC2)CC1
InChIKey: ZCMNJNNUKNOUAH-XYWHTSSQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 356.51, ALogP 3.7, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(C)cc43)CC2)CC1
InChIKey: JUTLWWKUPLIXDQ-CYWCHRQTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.48, ALogP 3.89, HBA 5, HBD 0, PSA 47.61, QED 0.84
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccccc43)CC2)CC1
InChIKey: CGXQSGGPBGLGOJ-CYWCHRQTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.48, ALogP 3.97, HBA 5, HBD 0, PSA 47.61, QED 0.83
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: VEDIIFYRKAULFT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.58, ALogP 2.69, HBA 7, HBD 1, PSA 85.69, QED 0.45
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)s1
InChIKey: RLHOWHVHHMGIKE-VQFNDLOPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 356.49, ALogP 3.73, HBA 4, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3CC2CCCCC2)c1
InChIKey: ZKZMTIDHRGLEJP-RUYXUALKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.48, ALogP 3.74, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1
InChIKey: HEQPQHRIPVNCLE-AHYZWLESSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 428.58, ALogP 2.99, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): O=c1[nH]c(C(F)(F)F)nc2ncccc12
InChIKey: RNYZPQSAGWZVGM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor assessed as GTPgammaS binding
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 215.13, ALogP 1.34, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CCCCCN1N=C(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1F
InChIKey: JCQRAJVSZJBITB-CHOSKBQSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 413.58, ALogP 5.45, HBA 3, HBD 1, PSA 44.7, QED 0.6
Compound (SMILES): CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O
InChIKey: LTVDFSLWFKLJDQ-IEOSBIPESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using pNPP as substrate by spectrophotometry
Measurement: IC50 = 23230 nM (pChEMBL 4.630000114440918)
Descriptors: MW 446.72, ALogP 7.76, HBA 3, HBD 1, PSA 54.37, QED 0.26
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3cc(-c4ccccc4)ccn3)CC2)c1Cl
InChIKey: SDZGFAGZLJLJSV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 455.43, ALogP 6.07, HBA 4, HBD 1, PSA 31.4, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3cc(-c4ccccc4)ccn3)CC2)c1
InChIKey: OLHTYSHHUSHAPW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.54, ALogP 5.78, HBA 4, HBD 1, PSA 31.4, QED 0.44
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3ncc(-c4ccccc4)o3)CC2)c1
InChIKey: HXSZWCAHOHIEOA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 444.5, ALogP 5.37, HBA 5, HBD 1, PSA 44.54, QED 0.47
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3nc(-c4ccccc4)cs3)CC2)c1
InChIKey: ZZWMQJQCXDWUTD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 460.57, ALogP 5.84, HBA 5, HBD 1, PSA 31.4, QED 0.43
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4cc(F)c(C)cc43)CC2)CC1
InChIKey: OFKIADWOPUKZHM-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.5, ALogP 4.42, HBA 5, HBD 0, PSA 47.61, QED 0.78
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4c(F)cc(C)cc43)CC2)CC1
InChIKey: XSDXQFXBUOFSAB-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.5, ALogP 4.42, HBA 5, HBD 0, PSA 47.61, QED 0.78
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(OC)cc43)CC2)CC1
InChIKey: VBAJEBMVDLIJME-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.51, ALogP 3.98, HBA 6, HBD 0, PSA 56.84, QED 0.78
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(C#N)cc43)CC2)CC1
InChIKey: APAQNVIEKCXJMH-LBZQVFOQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.49, ALogP 3.84, HBA 6, HBD 0, PSA 71.4, QED 0.8
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(S(C)(=O)=O)cc43)CC2)CC1
InChIKey: GBZSJPUHVOXXGF-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 436.57, ALogP 3.37, HBA 7, HBD 0, PSA 81.75, QED 0.71
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1
InChIKey: ZNKQZQCGGXGVRU-WAESHZATSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 442.6, ALogP 3.38, HBA 4, HBD 2, PSA 87.9, QED 0.68
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1
InChIKey: HEQPQHRIPVNCLE-IPRIRHEESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 428.58, ALogP 2.99, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](CCN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1
InChIKey: ZNKQZQCGGXGVRU-AGMAZQPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 442.6, ALogP 3.38, HBA 4, HBD 2, PSA 87.9, QED 0.68
Compound (SMILES): NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: NBLFFMILGMAYPO-RUYXUALKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 336.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(S(=O)(=O)CC)cc43)CC2)CC1
InChIKey: KCCWJPIIEYKCRC-RXAXNXDRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.6, ALogP 3.76, HBA 7, HBD 0, PSA 81.75, QED 0.67
Compound (SMILES): CCCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(S(C)(=O)=O)cc43)CC2)CC1
InChIKey: QVMLFGHAVILTTL-RXAXNXDRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 450.6, ALogP 3.76, HBA 7, HBD 0, PSA 81.75, QED 0.67
Compound (SMILES): COCCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(C)cc43)CC2)CC1
InChIKey: XEBWPMWXHPVINJ-UILWBTOOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.54, ALogP 3.9, HBA 6, HBD 0, PSA 56.84, QED 0.69
Compound (SMILES): COCCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(C#N)cc43)CC2)CC1
InChIKey: GCEVFXMRGSNNRI-UILWBTOOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.52, ALogP 3.47, HBA 7, HBD 0, PSA 80.63, QED 0.67
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: NBLFFMILGMAYPO-OPVJXMOQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in HEK cells assessed as inhibition of SNC-80-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): NC(=O)c1cccc(C[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: SKQZYGXREOYGMD-NUZGMZIFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 334.46, ALogP 3.77, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): NC(=O)c1cccc(C[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: SKQZYGXREOYGMD-ZKTXZKFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.46, ALogP 3.77, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): NC(=O)c1cccc(S[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: HBVXHJWHKVRGLG-RUYXUALKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.5, ALogP 4.07, HBA 3, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): NC(=O)c1cccc([S+]([O-])[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: HQXYMUSPACPKSH-JHSBFPNCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in HEK cells assessed as inhibition of SNC-80-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.5, ALogP 3.09, HBA 3, HBD 1, PSA 69.39, QED 0.82
Compound (SMILES): CCCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCCN1
InChIKey: HWJCHTVVHUINLQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 286.2, ALogP 4.1, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCC[C@@]1(C(=O)c2ccc(Cl)c(Cl)c2)CCCN1
InChIKey: HWJCHTVVHUINLQ-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 286.2, ALogP 4.1, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)N1OCC2CSc3ccc(F)cc3C21
InChIKey: IAJYBRMEGBQDPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5HT2C receptor
Measurement: Ki = 5171 nM (pChEMBL 5.289999961853027)
Descriptors: MW 330.38, ALogP 4.07, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CC(C)NC(=O)N1OCC2CSc3ccc(F)cc3C21
InChIKey: ANXPKWUHAVEULP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 2.95, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCCNC(=O)N1OCC2CSc3ccc(F)cc3C21
InChIKey: OQGNYBGVLNWSIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 2.96, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(NC1CCCCC1)N1OCC2CSc3ccc(F)cc3C21
InChIKey: WPNGDOZEXVRNMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 3.88, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCCCNC(=O)N1OCC2CSc3ccc(F)cc3C21
InChIKey: KQWKEFISWLJZKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.39, ALogP 3.35, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)N1OCC2COc3ccccc3C21
InChIKey: YXSYRLAGBAIOGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 3.22, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): NC(=O)c1cccc(N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: YUVVBGVQWMKSGU-ACDBMABISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.45, ALogP 3.39, HBA 3, HBD 2, PSA 58.36, QED 0.88
Compound (SMILES): NC(=O)c1ccnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: UIMHEAADQPMPBD-PIIMJCKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.42, ALogP 2.75, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): O=c1[nH]c(OCCCOc2ccccc2Cl)nc2ncccc12
InChIKey: JAETYFQMGNCXCJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor assessed as GTPgammaS binding
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.76, ALogP 2.82, HBA 5, HBD 1, PSA 77.1, QED 0.7
Compound (SMILES): CCCC1(C(=O)c2ccc(N)c(Cl)c2)CCCN1
InChIKey: WVZMHYCNWMCWBJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 266.77, ALogP 3.03, HBA 3, HBD 2, PSA 55.12, QED 0.65
Compound (SMILES): CC(C)CC1(C(=O)c2ccc(N)c(Cl)c2)CCCN1
InChIKey: KSKOKUBPUSATCC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 280.8, ALogP 3.27, HBA 3, HBD 2, PSA 55.12, QED 0.66
Compound (SMILES): CC(C)OCC1(C(=O)c2ccc(N)c(Cl)c2)CCCN1
InChIKey: HFJPQKBQGCFBQI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 296.8, ALogP 2.65, HBA 4, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): CCCC1(C(=O)c2ccc3[nH]ncc3c2)CCCN1
InChIKey: FTQBIVFBXYAAQX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 257.34, ALogP 2.67, HBA 3, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): CC(C)CC1(C(=O)c2ccc3[nH]ncc3c2)CCCN1
InChIKey: HXVMFBSINMZKRO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 271.36, ALogP 2.91, HBA 3, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc3[nH]ncc3c2)CCCN1
InChIKey: WMONHIUXMOXBDS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 299.42, ALogP 3.69, HBA 3, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)C1(Cc2ccccc2)CNC1
InChIKey: MDLYPVGOCJZPGM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.37, ALogP 3.18, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CC(C)NC(=O)N1OCC2COc3ccccc3C21
InChIKey: QCOXDBDSLDYUJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 2.1, HBA 3, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CCCNC(=O)N1OCC2COc3ccccc3C21
InChIKey: FJAWHIHJOBMAGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 2.1, HBA 3, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): O=C(NC1CCCCC1)N1OCC2COc3ccccc3C21
InChIKey: IYUBLQIEZBXVPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.37, ALogP 3.03, HBA 3, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CC(C)(C)NC(=O)N1OCC2COc3ccccc3C21
InChIKey: KEJNQMKMKQWBFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 2.49, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CCCCNC(=O)N1OCC2COc3ccccc3C21
InChIKey: ZSCYFUTWSIRJTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 2.49, HBA 3, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)N1OCC2COc3ccccc3C21
InChIKey: SJQMQJGTHPJVNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.35, ALogP 3.52, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): NC(=O)c1cc(F)cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: JPHCSQTXZXZBMR-RUYXUALKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.43, ALogP 3.5, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): Cc1cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc(C(N)=O)c1
InChIKey: LJTNAYABPZKATH-KXTWHKPSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): Cc1c(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cccc1C(N)=O
InChIKey: MCFXYDVDYPKNHH-BWTSREIZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): O=c1[nH]c(COCCc2ccc(F)cc2)nc2ncccc12
InChIKey: AJRBNFYXHNKFTP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor assessed as GTPgammaS binding
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.3, ALogP 2.22, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell based voltage clamp assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)C1(Cc2ccccc2)CCCN1
InChIKey: LPLLJFFJYKVRLO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 304.39, ALogP 3.72, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)C1(Cc2ccccc2)CCCNC1
InChIKey: JHBXYVBNWXENQD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 318.42, ALogP 3.96, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)C1(Cc2ccccc2)CCNCC1
InChIKey: LGCPITGZBZPIIE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 318.42, ALogP 3.96, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)C1(Cc2ccccc2)CCCCNC1
InChIKey: GZMVATBMIADACI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.45, ALogP 4.35, HBA 2, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CCCC1(C(=O)c2ccc3[nH]ccc3c2)CCCN1
InChIKey: PMWJXJVDUJHXHT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 256.35, ALogP 3.27, HBA 2, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): CCCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCCN1
InChIKey: WTCFDFPSNBMAOR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 274.34, ALogP 3.41, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): CCCS[S+]([O-])CCC
InChIKey: XPRZAEWSYWTDSQ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 166.31, ALogP 2.2, HBA 2, HBD 0, PSA 23.06, QED 0.46
Compound (SMILES): [O-][S+](Cc1ccccc1)SCc1ccccc1
InChIKey: VUJONJHZKSZFSA-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 262.4, ALogP 3.78, HBA 2, HBD 0, PSA 23.06, QED 0.6
Compound (SMILES): [O-][S+](SC1CCCCC1)C1CCCCC1
InChIKey: VWEVDSRWQSDKAA-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.44, ALogP 4.05, HBA 2, HBD 0, PSA 23.06, QED 0.55
Compound (SMILES): CC(C)CCS[S+]([O-])CCC(C)C
InChIKey: PPSCLEFHDJTMFD-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 222.42, ALogP 3.48, HBA 2, HBD 0, PSA 23.06, QED 0.49
Compound (SMILES): CCCCCCS[S+]([O-])CCCCCC
InChIKey: FBPVGCZBKKKGRF-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 250.47, ALogP 4.54, HBA 2, HBD 0, PSA 23.06, QED 0.31
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIKey: PBADEQPCYAGBIL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.32, ALogP 4.98, HBA 3, HBD 1, PSA 60.91, QED 0.62
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)c1
InChIKey: KJKVVLUSAUZZBG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.32, ALogP 4.98, HBA 3, HBD 1, PSA 60.91, QED 0.62
Compound (SMILES): NC(=O)c1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)cs1
InChIKey: UIASTQRXRWRHSW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.35, ALogP 4.47, HBA 4, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1cccc2ccccc12
InChIKey: VJSKWISJKOVRKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in CHOKI cells
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21
InChIKey: UKACQFCXAAAWAE-HNNXBMFYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 362.91, ALogP 4.31, HBA 4, HBD 2, PSA 72.94, QED 0.8
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: CDAISMWEOUEBRE-GPIVLXJGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.16, ALogP -3.83, HBA 6, HBD 6, PSA 121.38, QED 0.23
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1
InChIKey: FOBMOHYBRJMHEY-IBGZPJMESA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated Staphylococcal enterotoxin B-stimulated human T cell activation in presence of 10% fetal bovine serum
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 586.45, ALogP 4.61, HBA 6, HBD 3, PSA 128.95, QED 0.29
Compound (SMILES): CS(=O)(=O)O.Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: FSGCSTPOPBJYSX-VEIFNGETSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): CN1CCN(c2cccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: BMJBTCPPCWVRKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A expressed in CHOKI cells
Measurement: IC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.53, ALogP 3.42, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CCCN(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: XJHVIMRPUTXKEU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHOKI cells
Measurement: IC50 = 2508 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): CCN(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: UJKGBCQEPVZELY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in CHOKI cells
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 409.56, ALogP 3.81, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cccs2)on1
InChIKey: INCLMAFIIPBCRL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 262.33, ALogP 3.08, HBA 4, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1
InChIKey: ZSSNHLJWIDWUJU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.34, ALogP 3.05, HBA 5, HBD 1, PSA 78.92, QED 0.92
Compound (SMILES): O=C(NC1CCCCC1)c1cc(-c2cccs2)on1
InChIKey: FWDRXAVMCPEUSP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.36, ALogP 3.47, HBA 4, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: HERFSFFCWPWNME-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDK1 after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.44, ALogP 5.14, HBA 6, HBD 2, PSA 74.56, QED 0.34
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: JPGAOJPEVJFAIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.53, ALogP 2.8, HBA 5, HBD 1, PSA 74.23, QED 0.71
Compound (SMILES): C1=C(N2CCNCC2)c2nccn2Cc2ccccc21
InChIKey: NSRMKMSTPLJNHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 266.35, ALogP 1.65, HBA 4, HBD 1, PSA 33.09, QED 0.85
Compound (SMILES): O=C(O)CCN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1
InChIKey: VXQLVBTWUUQZBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.41, ALogP 1.84, HBA 5, HBD 1, PSA 61.6, QED 0.92
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)O
InChIKey: VVGXLRREHSRFOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 366.47, ALogP 2.47, HBA 5, HBD 1, PSA 61.6, QED 0.9
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: LRTVAHMMILMPNA-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDK1 after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.41, ALogP 4.8, HBA 6, HBD 3, PSA 83.35, QED 0.34
Compound (SMILES): CC(C)(CN1CCCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)O
InChIKey: MCEBFAPNLMTKDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.49, ALogP 2.86, HBA 5, HBD 1, PSA 61.6, QED 0.88
Compound (SMILES): CC1CN(C2=Cc3ccccc3Cn3ccnc32)CC(C)N1CCC(=O)O
InChIKey: ZXFALDNPMLUADA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.47, ALogP 2.61, HBA 5, HBD 1, PSA 61.6, QED 0.9
Compound (SMILES): C=C(CN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)O
InChIKey: FSQHSKMGRAIYLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.42, ALogP 2, HBA 5, HBD 1, PSA 61.6, QED 0.85
Compound (SMILES): O=C(O)C1CC(N2CCN(C3=Cc4ccccc4Cn4ccnc43)CC2)C1
InChIKey: MEWLTRGECZFZDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.45, ALogP 2.22, HBA 5, HBD 1, PSA 61.6, QED 0.9
Compound (SMILES): Cn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: MZTTZMXOZUZREU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 433.56, ALogP 2.81, HBA 6, HBD 0, PSA 63.37, QED 0.63
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCO)c3ccccc32)CC1
InChIKey: WGQSWRLDQGXUQL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.58, ALogP 2.27, HBA 7, HBD 1, PSA 83.6, QED 0.61
Compound (SMILES): O=C(O)C1CCC(N2CCN(C3=Cc4ccccc4Cn4ccnc43)CC2)CC1
InChIKey: IIRIKFXWBJTDCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.5, ALogP 3, HBA 5, HBD 1, PSA 61.6, QED 0.87
Compound (SMILES): Cc1nc2n(c1C)Cc1ccccc1C=C2N1CCN(CC(C)(C)C(=O)O)CC1
InChIKey: SOXIOTAVNTWQJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 394.52, ALogP 3.09, HBA 5, HBD 1, PSA 61.6, QED 0.86
Compound (SMILES): Cc1cn2c(n1)C(N1CCN(CC(C)(C)C(=O)O)CC1)=Cc1ccccc1C2
InChIKey: JAWGTZDKZCZPKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 380.49, ALogP 2.78, HBA 5, HBD 1, PSA 61.6, QED 0.88
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3cc(Cl)nc32)CC1)C(=O)O
InChIKey: BBQVIKFUQPNVLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.91, ALogP 3.12, HBA 5, HBD 1, PSA 61.6, QED 0.85
Compound (SMILES): COCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: ZHXRHBJNZARCMY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 477.61, ALogP 2.92, HBA 7, HBD 0, PSA 72.6, QED 0.52
Compound (SMILES): CCOCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: FYAWQQTZMXAAFH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 491.64, ALogP 3.31, HBA 7, HBD 0, PSA 72.6, QED 0.45
Compound (SMILES): CC(C)OCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: CORLLIXOPXNVDA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 505.66, ALogP 3.7, HBA 7, HBD 0, PSA 72.6, QED 0.47
Compound (SMILES): CN1CCN(C(c2ccccc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: FFNIMQCKAVUSKV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Antagonist activity at human histamine H2 receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.45, ALogP 2.06, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3c(Cl)cnc32)CC1)C(=O)O
InChIKey: TVBIHDSWRDFHAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 400.91, ALogP 3.12, HBA 5, HBD 1, PSA 61.6, QED 0.85
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3cc(F)nc32)CC1)C(=O)O
InChIKey: VMTWXOTZXVFSPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 384.46, ALogP 2.61, HBA 5, HBD 1, PSA 61.6, QED 0.88
Compound (SMILES): COc1cnc2n1Cc1ccccc1C=C2N1CCN(CC(C)(C)C(=O)O)CC1
InChIKey: XNVKJWRHFRDBHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.49, ALogP 2.48, HBA 6, HBD 1, PSA 70.83, QED 0.84
Compound (SMILES): O=C(Nc1ccc(F)nc1)[C@@H]1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: GXSZHKDAZDOAIT-HZPDHXFCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in IGF1R-SAL cells
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 446.49, ALogP 4.13, HBA 7, HBD 3, PSA 112.89, QED 0.38
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCOc3ccccc3)c3ccccc32)CC1
InChIKey: QEXOFWNDNHZFRD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 539.68, ALogP 4.35, HBA 7, HBD 0, PSA 72.6, QED 0.33
Compound (SMILES): CCOCCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: ICHWSWUZDRHGDT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 505.66, ALogP 3.7, HBA 7, HBD 0, PSA 72.6, QED 0.41
Compound (SMILES): CN(C)CCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: JEHMSKUGFGBZMO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 490.65, ALogP 2.84, HBA 7, HBD 0, PSA 66.61, QED 0.51
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCN3CCCCC3)c3ccccc32)CC1
InChIKey: XTLNKZYASKPMLL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 530.72, ALogP 3.76, HBA 7, HBD 0, PSA 66.61, QED 0.47
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCN3CCOCC3)c3ccccc32)CC1
InChIKey: CULSXUUODLMOSV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.69, ALogP 2.61, HBA 8, HBD 0, PSA 75.84, QED 0.47
Compound (SMILES): CN(C)CCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: APPCPYUGJBDNJO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.68, ALogP 3.23, HBA 7, HBD 0, PSA 66.61, QED 0.47
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: BJEMSIVBBUBXMZ-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 expressed in human HEK293 cells assessed as reduction in BzATP-stimulated TO-PRO-3 incorporation preincubated with compound and TO-PRO-3 for 15 mins prior to BzATP addition and measured after 1 hr by Fluo-3AM dye based flow cytometry
Measurement: IC50 = 119.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 334.73, ALogP 2.6, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: UPMYXXWLKPRNBD-RUZDIDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 634.04, ALogP 7.3, HBA 5, HBD 1, PSA 74.02, QED 0.17
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(Cc3ccccc3)c3ccccc32)CC1
InChIKey: IVUVZXDTPUJHFC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 509.65, ALogP 4.32, HBA 6, HBD 0, PSA 63.37, QED 0.39
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)s2)CCC1
InChIKey: VWGSYATZAOMKDD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 30 mins
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 610.88, ALogP 7.64, HBA 8, HBD 0, PSA 74.31, QED 0.2
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: VDTACYBUGLTWCI-SFHVURJKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDK1 after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.49, ALogP 2.7, HBA 6, HBD 3, PSA 83.35, QED 0.58
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4cccc(Cl)c4)nn23)cc1
InChIKey: ZDRUVHBRKQJQIU-NRFANRHFSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDK1 after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.97, ALogP 4.14, HBA 6, HBD 3, PSA 83.35, QED 0.39