lovingscience/chembl-v37-raw-activities huggingface dataset:
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein 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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 18862 nM (pChEMBL 4.71999979019165)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 18513 nM (pChEMBL 4.730000019073486)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 16334 nM (pChEMBL 4.789999961853027)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 10682 nM (pChEMBL 4.96999979019165)
Descriptors: MW 336.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3ccc(C(C)(C)C)cc3)CC2)c1
InChIKey: GOUXVFGHGYYLAE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 537.75, ALogP 7.02, HBA 5, HBD 2, PSA 62.19, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3ccc(OC(F)(F)F)cc3)CC2)c1
InChIKey: BLTSSHCGYRGBOC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 565.64, ALogP 6.62, HBA 6, HBD 2, PSA 71.42, QED 0.21
Compound (SMILES): COc1cccc(Cn2c(NCCCN3CCC(c4cccc(NC(C)=O)c4)CC3)nc3ccccc32)c1
InChIKey: ATLHSMTXMSHZHW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 511.67, ALogP 5.73, HBA 6, HBD 2, PSA 71.42, QED 0.27
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3cccc(OC(F)(F)F)c3)CC2)c1
InChIKey: CJMPRNGIJURBAZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 565.64, ALogP 6.62, HBA 6, HBD 2, PSA 71.42, QED 0.21
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: CVUWFBADXYHFKM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 549.64, ALogP 6.74, HBA 5, HBD 2, PSA 62.19, QED 0.23
Compound (SMILES): Cn1c(/C=C/c2ccccc2)cc2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: JDKCNLGYDYUAKT-IGCHYWFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 480.61, ALogP 4.6, HBA 5, HBD 2, PSA 57.86, QED 0.57
Compound (SMILES): CCC/C=C/c1cc2c(n1C)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: BXWAUTPVMVQUIZ-VILXQWKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 5.85 nM (pChEMBL 8.229999542236328)
Descriptors: MW 446.59, ALogP 4.24, HBA 5, HBD 2, PSA 57.86, QED 0.72
Compound (SMILES): COc1ccc(C2=C(c3ccc4c(c3)oc(=O)n4C)COC2=O)cc1
InChIKey: DDGISTTYWXJFQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by enzyme immunoassay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 337.33, ALogP 2.61, HBA 6, HBD 0, PSA 70.67, QED 0.69
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein 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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 3941 nM (pChEMBL 5.400000095367432)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 11910 nM (pChEMBL 4.920000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 3077 nM (pChEMBL 5.510000228881836)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.5, ALogP 3.09, HBA 3, HBD 1, PSA 69.39, QED 0.82
Compound (SMILES): Fc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(Cl)cc3)CC2)c1
InChIKey: BTOMEJNPPWKKEO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463, ALogP 6.5, HBA 4, HBD 1, PSA 33.09, QED 0.32
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2C(=O)C(O)=C(C2=C(C4=C(O)C(=O)c5c(ccc6c5C=CC(C)(C)O6)C4=O)C(=O)c4ccccc4C2=O)C3=O)O1
InChIKey: AWIDFYYHQRSCCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' strand transfer activity
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 666.64, ALogP 6.51, HBA 10, HBD 2, PSA 161.34, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(=O)C(C1=C(O)C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)=C(C1=C(O)C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)C2=O
InChIKey: MGPXVAPUKINKEV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' strand transfer activity
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 696.66, ALogP 6.52, HBA 11, HBD 2, PSA 170.57, QED 0.31
Compound (SMILES): CCCOc1ccc2c(c1)C(=O)C(C1=C(O)C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)=C(C1=C(O)C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)C2=O
InChIKey: JWUJBFUGUHYSJC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' strand transfer activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 724.72, ALogP 7.3, HBA 11, HBD 2, PSA 170.57, QED 0.27
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(=O)C(C1=C(O)C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)=C(C1=C(O)C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)C2=O
InChIKey: ZVBISPYFMMOSDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 724.72, ALogP 7.3, HBA 11, HBD 2, PSA 170.57, QED 0.28
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2C(=O)C(O)=C(C2=C(C4=C(O)C(=O)c5c(ccc6c5C=CC(C)(C)O6)C4=O)C(=O)c4c(ccc5c4C=CC(C)(C)O5)C2=O)C3=O)O1
InChIKey: DIAPMCYUCQBGSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' strand transfer activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 748.74, ALogP 7.7, HBA 11, HBD 2, PSA 170.57, QED 0.26
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2C(=O)C(O)=C(C2=C(C4=C(O)C(=O)c5c(ccc6c5C=CC(C)(C)O6)C4=O)C(=O)c4c(ccc5c4CCC(C)(C)O5)C2=O)C3=O)O1
InChIKey: UIVVAUBNXGNWQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' strand transfer activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 750.76, ALogP 7.62, HBA 11, HBD 2, PSA 170.57, QED 0.26
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2C(=O)C(O)=C(C2=C(C4=C(O)C(=O)c5c(ccc6c5C=CC(C)(C)O6)C4=O)C(=O)N(Cc4ccccc4)C2=O)C3=O)O1
InChIKey: XLAUAJLHCIMSCD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' strand transfer activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 695.68, ALogP 6, HBA 10, HBD 2, PSA 164.58, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(=O)C(O)=C(C1=C(C3=C(O)C(=O)c4cc(OC)ccc4C3=O)C(=O)c3ccccc3C1=O)C2=O
InChIKey: ZQDAJESZWWFBQC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' strand transfer activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 562.49, ALogP 4.16, HBA 10, HBD 2, PSA 161.34, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C1=C(C3=C(O)C(=O)c4cc(OC)c(OC)cc4C3=O)C(=O)c3ccccc3C1=O)=C(O)C2=O
InChIKey: OVDHCLUTECZDDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' strand transfer activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 622.54, ALogP 4.18, HBA 12, HBD 2, PSA 179.8, QED 0.4
Compound (SMILES): CCCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCCN1
InChIKey: HWJCHTVVHUINLQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor
Measurement: Ki = 569 nM (pChEMBL 6.25)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor
Measurement: Ki = 1606 nM (pChEMBL 5.789999961853027)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 17039 nM (pChEMBL 4.769999980926514)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.42, ALogP 2.75, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): NC(=O)c1cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)ccn1
InChIKey: KDYAEPCFPWDFLK-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.42, ALogP 2.75, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): NC(=O)c1cncc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: OPZUBUIZEQYXOG-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.42, ALogP 2.75, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)n1
InChIKey: JGLVVKZHGZIDGU-FVQHAEBGSA-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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Displacement of radioligand from human GPR109B
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 331.76, ALogP 2.82, HBA 5, HBD 1, PSA 77.1, QED 0.7
Compound (SMILES): CCN1CCCC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
InChIKey: HAIWKIJCKCUAPY-HMAPJEAMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 473.55, ALogP 4.72, HBA 6, HBD 0, PSA 62.96, QED 0.5
Compound (SMILES): Oc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(Cl)cc3)CC2)c1
InChIKey: RRDVHCJJKLEZDI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 461.01, ALogP 6.07, HBA 5, HBD 2, PSA 53.32, QED 0.33
Compound (SMILES): FC(F)(F)Oc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(Cl)cc3)CC2)c1
InChIKey: UVTTXKXCSIOWAF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 7579 nM (pChEMBL 5.119999885559082)
Descriptors: MW 529.01, ALogP 7.26, HBA 5, HBD 1, PSA 42.32, QED 0.24
Compound (SMILES): CC(=O)N(C)c1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(Cl)cc3)CC2)c1
InChIKey: IWCXDKZJMJIYKW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.09, ALogP 6.34, HBA 5, HBD 1, PSA 53.4, QED 0.28
Compound (SMILES): CCNc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1
InChIKey: FMODLRJXIQQOLL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 471.62, ALogP 6.28, HBA 5, HBD 2, PSA 45.12, QED 0.28
Compound (SMILES): O=C1C(O)=C(C2=C(C3=C(O)C(=O)c4ccccc4C3=O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIKey: XAPDKPXVZVCLPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' strand transfer activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 502.43, ALogP 4.14, HBA 8, HBD 2, PSA 142.88, QED 0.53
Compound (SMILES): CCCC1(C(=O)c2ccc(N)c(Cl)c2)CCCN1
InChIKey: WVZMHYCNWMCWBJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine 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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 290.37, ALogP 3.18, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: XAXSEOKNXMOLKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by enzyme immunoassay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.33, ALogP 4.01, HBA 6, HBD 0, PSA 62.19, QED 0.53
Compound (SMILES): Cn1c(=O)oc2cc(-c3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)ccc21
InChIKey: WDIGEJBRJMLFMX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by enzyme immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.75, ALogP 4.66, HBA 5, HBD 0, PSA 52.96, QED 0.5
Compound (SMILES): Cn1c(=O)oc2cc(-c3cc(C(F)(F)F)nn3-c3ccc(F)cc3)ccc21
InChIKey: YKOUXSMVMVBXAV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by enzyme immunoassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.3, ALogP 4.14, HBA 5, HBD 0, PSA 52.96, QED 0.49
Compound (SMILES): CC(C)NC(=O)N1OCC2COc3ccccc3C21
InChIKey: QCOXDBDSLDYUJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B 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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor
Measurement: Ki = 6596 nM (pChEMBL 5.179999828338623)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor
Measurement: Ki = 1773 nM (pChEMBL 5.75)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B 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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B 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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor
Measurement: Ki = 3999 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.35, ALogP 3.52, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCC1c1nccn1Cc1ccc(Cl)cc1
InChIKey: LIYROGPUOXOGKP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.88, ALogP 5.97, HBA 3, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1nnnn1Cc1ccc(Cl)cc1
InChIKey: UZGGVASWAMSMGY-QGZVFWFLSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 450.85, ALogP 4.76, HBA 5, HBD 1, PSA 75.94, QED 0.62
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1ncnn1Cc1ccc(Cl)cc1
InChIKey: MEHCDBNKCYYTEQ-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 449.86, ALogP 5.37, HBA 4, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): NC(=O)c1cncc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)n1
InChIKey: ILSXMIVMEKRQPZ-ZSHCYNCHSA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 338.41, ALogP 2.15, HBA 5, HBD 1, PSA 81.34, QED 0.9
Compound (SMILES): NC(=O)c1cc(F)cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: JPHCSQTXZXZBMR-RUYXUALKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 8084 nM (pChEMBL 5.090000152587891)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 17039 nM (pChEMBL 4.769999980926514)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): Cc1ccc(C(N)=O)cc1O[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIKey: JTJFSCIURFCZGE-PMOLBWCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 > 23040 nM (pChEMBL 4.638000011444092)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 > 26704 nM (pChEMBL 4.572999954223633)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Displacement of radioligand from human GPR109B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta40 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1)C1CC1
InChIKey: OZHWWJKJVFUFNI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 511.65, ALogP 6.19, HBA 5, HBD 2, PSA 62.19, QED 0.26
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1
InChIKey: OGJZVHOTZCVDJK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 513.66, ALogP 6.44, HBA 5, HBD 2, PSA 62.19, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCNc3nc4ccccc4n3-c3ccc(Cl)cc3)CC2)c1
InChIKey: PBVBPXGSZSMYCO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 503.05, ALogP 5.26, HBA 6, HBD 2, PSA 65.43, QED 0.32
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)C1(Cc2ccccc2)CCCN1
InChIKey: LPLLJFFJYKVRLO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 100 nM (pChEMBL 7)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine 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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 31700 nM (pChEMBL 4.5)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 250.47, ALogP 4.54, HBA 2, HBD 0, PSA 23.06, QED 0.31
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1nncn1Cc1ccc(Cl)cc1
InChIKey: WTDUHQZJEWVBSR-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.86, ALogP 5.37, HBA 4, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): Cc1nnc([C@H]2CCCN2C(=O)Nc2ccc(C(F)(F)F)cc2)n1Cc1ccc(Cl)cc1
InChIKey: WPOWUOQNLIGLKJ-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 463.89, ALogP 5.68, HBA 4, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): COc1cccc([C@@H](C)NCc2ccccc2)c1
InChIKey: AWFLVVVPPDRGCE-CYBMUJFWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 241.33, ALogP 3.55, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): COc1cccc([C@@H](C)NCc2ccccc2Cl)c1
InChIKey: PRLUQJLALYHTLK-GFCCVEGCSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 275.78, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): COc1cccc([C@@H](C)NCc2cccc(-c3ccccc3Cl)c2)c1
InChIKey: OQHFIXRNQOQRHM-MRXNPFEDSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 351.88, ALogP 5.87, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): COc1ccc(CN[C@H](C)c2cccc(OC)c2)cc1
InChIKey: CLZSHLMKTQSSBO-CYBMUJFWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 271.36, ALogP 3.55, HBA 3, HBD 1, PSA 30.49, QED 0.87
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
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 = 230 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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A expressed in CHOKI cells
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
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): CCCCCCCCP(=O)(F)OC(C)C
InChIKey: GLHLEAFTUHVDCD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Displacement of [3H]anandamide from FAAH in Swiss Webster mouse brain after 5 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 238.28, ALogP 4.93, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): COc1ccccc1/C=C1\SC(=O)N(CCN)C1=O
InChIKey: NSCDHFLVIQHIHK-FLIBITNWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B after 15 mins
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 278.33, ALogP 1.69, HBA 5, HBD 1, PSA 72.63, QED 0.85
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: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 586.45, ALogP 4.61, HBA 6, HBD 3, PSA 128.95, QED 0.29
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2ccsc2C(=O)O)c(O)c1
InChIKey: RDPXXOOKKRIKFN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.34, ALogP 1.65, HBA 6, HBD 4, PSA 141, QED 0.6
Compound (SMILES): CS(=O)(=O)O.Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: FSGCSTPOPBJYSX-VEIFNGETSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in CHOKI cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A expressed in CHOKI cells
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A expressed in CHOKI cells
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
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: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.34, ALogP 3.05, HBA 5, HBD 1, PSA 78.92, QED 0.92