lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: MXIQLTHVVRPNEO-BTJKTKAUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 subunit after 60 mins by liquid scintillation counting
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 237.3, ALogP 2.03, HBA 3, HBD 2, PSA 67.01, QED 0.54
Compound (SMILES): CCC/C=C/CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: JNPDXGCZADLGRM-WCNLUQOZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 subunit after 60 mins by liquid scintillation counting
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 251.33, ALogP 2.42, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): CC/C=C/CCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: AYSYMQDIHCDWDY-PGFQXXJOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 subunit after 60 mins by liquid scintillation counting
Measurement: Ki = 1326 nM (pChEMBL 5.880000114440918)
Descriptors: MW 251.33, ALogP 2.42, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): O=C(NCCC1=CCCCC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: IUCGLNGAPACLER-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells after 60 mins by gamma counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 277.37, ALogP 2.96, HBA 3, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): O=C(NCCC1CC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: ZIZGQURJLNOICB-BTJKTKAUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 subunit after 60 mins by liquid scintillation counting
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 237.3, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): O=C(NCCC1CCCCC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: FQBGGRRSQOMUKR-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity against histamine H3 receptor in guinea pig ileum assessed as inhibition of electrically-evoked twitches after 30 mins in presence of (R)-alpha-methyl-histamine
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 279.38, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): O=C(NCCCC1CCCCC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: ZONNCXZCRDJUSI-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity against histamine H3 receptor in guinea pig ileum assessed as inhibition of electrically-evoked twitches after 30 mins in presence of (R)-alpha-methyl-histamine
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 293.41, ALogP 3.43, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): O=C(NCCCCC1CCCCC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: YHDWHLOICXDGMZ-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells after 60 mins by gamma counting
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 307.44, ALogP 3.82, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CNc1ccc(-c2nc3ccc(F)cc3s2)cc1
InChIKey: QLWFXLJVGCECSV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from amyloid beta (1 to 42) aggregates in Alzheimer's disease-human brain homogenate after 3 hrs by gamma counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 258.32, ALogP 4.14, HBA 3, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(F)cc3s2)cc1
InChIKey: KURYQCQHBNVSLU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from amyloid beta (1 to 42) aggregates in Alzheimer's disease-human brain homogenate after 3 hrs by gamma counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 272.35, ALogP 4.17, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): Cc1cc(-c2c(Cl)cc(Cl)cc2OCCCC(F)(F)F)nc(N)n1
InChIKey: GBFWYMWIESHQSG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 380.2, ALogP 5.06, HBA 4, HBD 1, PSA 61.03, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)c2ccc(OCc3ccccc3)cc2c1
InChIKey: UKBHCOJXXIXZMO-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14 using UDP-Glc as substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 354.41, ALogP 5.78, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): Cc1cccc(C)c1COc1ccc2c(OCc3ccccc3)cc(C(=O)O)cc2c1
InChIKey: UBSJOEUGZCQLLT-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.49, ALogP 6.31, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): Cc1cccc(C)c1COc1ccc2c(-c3ccsc3)cc(C(=O)O)cc2c1
InChIKey: VQPZAISPIXNHAJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.49, ALogP 6.46, HBA 3, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): Cc1cc(F)cc(C)c1COc1ccc2c(-c3ccsc3)cc(C(=O)O)cc2c1
InChIKey: BZTYQKZVXFALHW-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 406.48, ALogP 6.6, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): O=C(O)c1cc(-c2ccsc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1
InChIKey: GKGGDVCJQYSQAU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 414.4, ALogP 6.83, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): O=C(O)c1cc(-c2ccc(C(O)C(F)(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: UTXQUOONYQJDAF-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.4, ALogP 7.49, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H](O)C(F)(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: UTXQUOONYQJDAF-HSZRJFAPSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.4, ALogP 7.49, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H](O)C(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: PLNKQIULCCRLIX-HSZRJFAPSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.41, ALogP 7.19, HBA 2, HBD 2, PSA 57.53, QED 0.3
Compound (SMILES): Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NC13CC(C1)C3)C2
InChIKey: CLFXZSRJZJUGCL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 500.39, ALogP 3.89, HBA 7, HBD 2, PSA 111.19, QED 0.53
Compound (SMILES): Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NCC(F)(F)F)C2
InChIKey: GVSHPPIHCUEEAH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 516.31, ALogP 3.9, HBA 7, HBD 2, PSA 111.19, QED 0.51
Compound (SMILES): Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)NCC(C)(F)F)C2
InChIKey: IRGGXYIIIARJBD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.92, ALogP 3.78, HBA 7, HBD 2, PSA 111.19, QED 0.5
Compound (SMILES): CO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(O)cc13
InChIKey: AVDWHTCJIXKWKF-BHIFYINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 341.5, ALogP 4.02, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc4c(c2)[C@@]25CCCC[C@@]2(OC)[C@@H](C4)N(CC2CCC2)CC5)cc13
InChIKey: OHXOHFFJLNRYPZ-YWQRWGLESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 849.21, ALogP 10.57, HBA 8, HBD 0, PSA 77.54, QED 0.09
Compound (SMILES): CO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OC(=O)CCCCCCCCC(=O)OCc2ccccc2)cc13
InChIKey: OVPROZAAWKHKOP-GFMHJGOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 615.86, ALogP 8.08, HBA 6, HBD 0, PSA 65.07, QED 0.11
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@@]6(OC)[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: SBPDOXVIBVEBTB-UEIGNXNKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 835.09, ALogP 7.86, HBA 10, HBD 1, PSA 114.84, QED 0.08
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: GPYPKJSWTUPINZ-MXCPSUOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 805.16, ALogP 10.15, HBA 7, HBD 1, PSA 79.31, QED 0.11
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@@]6(O)[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: ZBRHLKCYFJFMJO-XYIWGVFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 821.07, ALogP 7.2, HBA 10, HBD 2, PSA 125.84, QED 0.08
Compound (SMILES): O=C(CCCCCCCCC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: GAWCJLWAXWTECZ-LGHBVLBESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 873.29, ALogP 11.54, HBA 8, HBD 2, PSA 90.46, QED 0.12
Compound (SMILES): c1c2c(cc3sc(NCCCCCCCCCCNc4nc5cc6c(cc5s4)C[C@@H]4[C@@H]5CCCC[C@]65CCN4CC4CC4)nc13)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CC1
InChIKey: SLOSFYPEJDBLJU-NPFDHJKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 845.32, ALogP 12.49, HBA 8, HBD 2, PSA 56.32, QED 0.1
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CC4CC(CC(I)(C4)C2)C3)c2ccccn2)CC1
InChIKey: UUEYSWOZRCNJJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 600.55, ALogP 5.02, HBA 5, HBD 0, PSA 48.91, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52I)c2ccccn2)CC1
InChIKey: YTOGOMGUCNEXIR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of adrenergic Alpha-1D receptor
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 568.46, ALogP 3.17, HBA 5, HBD 0, PSA 48.91, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CCC(I)(CC2)CC3)c2ccccn2)CC1
InChIKey: XWRMPFWJQSYTJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 574.51, ALogP 4.77, HBA 5, HBD 0, PSA 48.91, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CCC(I)(CC2)C3)c2ccccn2)CC1
InChIKey: PQKAMJJSVWUVDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 560.48, ALogP 4.38, HBA 5, HBD 0, PSA 48.91, QED 0.37
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12CC3CC(C1)C(I)C(C3)C2
InChIKey: RTVFEMSFRIRUKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 586.52, ALogP 4.57, HBA 5, HBD 1, PSA 59.91, QED 0.4
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12C3C4C1C1C2C3C41I
InChIKey: IUEHDTRLKKNLDW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of adrenergic Alpha-1D receptor
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 554.43, ALogP 2.87, HBA 5, HBD 1, PSA 59.91, QED 0.44
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12CCC(I)(CC1)CC2
InChIKey: CLKRZINIDXJKNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 560.48, ALogP 4.47, HBA 5, HBD 1, PSA 59.91, QED 0.42
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12CCC(I)(CC1)C2
InChIKey: XCAAFLOQJTXUJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 546.45, ALogP 4.08, HBA 5, HBD 1, PSA 59.91, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc([18F])cc2)c2ccccn2)CC1
InChIKey: YJZYDPRMWYWYCG-KPVNRNJOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 434.52, ALogP 3.7, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VJUPMOPLUQHMLE-UUOKFMHZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.14, ALogP -1.22, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): Nc1ncnc2c1nc(-c1ccccc1)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: DEPWNWWTVPHVGY-UBEDBUPSSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant N-terminally His6-tagged SIRT2 after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 423.32, ALogP -0.2, HBA 10, HBD 5, PSA 186.07, QED 0.34
Compound (SMILES): ClC(Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIKey: VXPRLPJXOGZRAZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 495.05, ALogP 4.97, HBA 8, HBD 1, PSA 68.1, QED 0.2
Compound (SMILES): Clc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: UWCATRMYQSEPKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant c-Abl by filter-binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 529.5, ALogP 5.63, HBA 8, HBD 1, PSA 68.1, QED 0.17
Compound (SMILES): Fc1ccc(CNc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: CPDSRMMNSWFLRF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 527.07, ALogP 4.98, HBA 8, HBD 1, PSA 68.1, QED 0.18
Compound (SMILES): ClC(Cn1ncc2c(NCc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIKey: NBRVSSMSYRPVCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant c-Abl by filter-binding assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 509.08, ALogP 4.84, HBA 8, HBD 1, PSA 68.1, QED 0.19
Compound (SMILES): CCCNc1nc(SCCN2CCOCC2)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: HTFHYSFOWXMDLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant c-Abl by filter-binding assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 461.04, ALogP 4.05, HBA 8, HBD 1, PSA 68.1, QED 0.28
Compound (SMILES): Clc1cccc(Nc2nc(N3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: OTWMXTGUDMPDEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant c-Abl by filter-binding assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.38, ALogP 5.04, HBA 7, HBD 1, PSA 68.1, QED 0.4
Compound (SMILES): OCCNc1nc(NCCc2ccccc2)c2cnn(/C=C\c3ccccc3)c2n1
InChIKey: LAOYAWHHLUVMFT-QINSGFPZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant c-Abl by filter-binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.49, ALogP 3.51, HBA 7, HBD 3, PSA 87.89, QED 0.4
Compound (SMILES): CS(=O)(=O)c1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: SBOWFSJAIITCRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant c-Abl by filter-binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.94, ALogP 3.82, HBA 7, HBD 1, PSA 89.77, QED 0.35
Compound (SMILES): CCCNc1nc(S(C)(=O)=O)nc2c1cnn2/C=C\c1ccccc1
InChIKey: PQVNKMZSDXTGQJ-LUAWRHEFSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant c-Abl by filter-binding assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 357.44, ALogP 2.68, HBA 7, HBD 1, PSA 89.77, QED 0.68
Compound (SMILES): Clc1ccc(C(Cl)Cn2ncc3c(NCc4ccccn4)ncnc32)cc1
InChIKey: IMBPFCCEWUQKON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant c-Abl by filter-binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.29, ALogP 4.47, HBA 6, HBD 1, PSA 68.52, QED 0.48
Compound (SMILES): Clc1ccc(C(Cl)Cn2ncc3c(NCc4ccncc4)ncnc32)cc1
InChIKey: LHXWTIIFWARQLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant c-Abl by filter-binding assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 399.29, ALogP 4.47, HBA 6, HBD 1, PSA 68.52, QED 0.48
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(NCc4ccccn4)ncnc32)cc1
InChIKey: DRIJFUAWMVHGOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant c-Abl by filter-binding assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.83, ALogP 3.95, HBA 6, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(NCc4ccncc4)ncnc32)cc1
InChIKey: JKEOLUJTQXIYQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant c-Abl by filter-binding assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.83, ALogP 3.95, HBA 6, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RSKJGGLMXZWIBS-HAPMLZQOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 992.16, ALogP -1.59, HBA 10, HBD 15, PSA 386.38, QED 0.04
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RSKJGGLMXZWIBS-TXWRWGCCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 992.16, ALogP -1.59, HBA 10, HBD 15, PSA 386.38, QED 0.04
Compound (SMILES): Oc1ccc(NCn2nnc3ccccc32)cc1
InChIKey: FGZLHPMNJNFFNE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 240.27, ALogP 2.21, HBA 5, HBD 2, PSA 62.97, QED 0.69
Compound (SMILES): O=C1c2ccccc2C(=O)N1CNc1ccc(N2CCOCC2)cc1
InChIKey: NMFDNVJXDZBLQR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of N-terminal His6 tagged full-length human recombinant active RSK2 using S6 peptide after 20 mins by fluorescence assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.38, ALogP 2.19, HBA 5, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): O=C1NC(=O)C(=NNc2ccc(O)cc2)C(=O)N1
InChIKey: RUQAZIFVMVELJS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 after 60 mins
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 248.2, ALogP -0.47, HBA 6, HBD 4, PSA 119.89, QED 0.42
Compound (SMILES): O=C(O)c1ccc(/N=N/c2ccc(O)c3ncccc23)cc1
InChIKey: WHYSDEAUKYVHBQ-VHEBQXMUSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.28, ALogP 4.05, HBA 5, HBD 2, PSA 95.14, QED 0.71
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: XLIZDMWIBNVIPS-BUHFOSPRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 281.3, ALogP 0.64, HBA 7, HBD 4, PSA 165.6, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: RGUGRLMTFNHYLE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 328.37, ALogP 3.86, HBA 5, HBD 0, PSA 64.84, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: QMBCKMBMGKATJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 3.86, HBA 5, HBD 0, PSA 64.84, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: ZDRRWJXUUKAASS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.37, ALogP 3.86, HBA 5, HBD 0, PSA 64.84, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(OCCN3CCCC3)cc2)c([N+](=O)[O-])c1
InChIKey: MGVFPATWPRNDGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.37, ALogP 3.77, HBA 7, HBD 0, PSA 107.98, QED 0.51
Compound (SMILES): c1ccc(Oc2ccc(OCCN3CCCC3)cc2)nc1
InChIKey: QUOCCWRYMRTUAC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 284.36, ALogP 3.35, HBA 4, HBD 0, PSA 34.59, QED 0.81
Compound (SMILES): c1cc(Oc2ccc(OCCN3CCCC3)cc2)ccn1
InChIKey: JSABXXGQYHRWID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 3.35, HBA 4, HBD 0, PSA 34.59, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: VPIWKKRPOSAHRA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.46, ALogP 3.36, HBA 5, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: WAYSMGBZMUGBIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.46, ALogP 3.36, HBA 5, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: IXJGVCBAVZVSPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.46, ALogP 3.36, HBA 5, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2ccc(OCCN3CCCC3)cc2)c([N+](=O)[O-])c1
InChIKey: FEFBYPFLQSSWCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.46, ALogP 3.27, HBA 7, HBD 0, PSA 98.98, QED 0.49
Compound (SMILES): c1cnc(Oc2ccc(OCCN3CCCC3)cc2)cn1
InChIKey: DCUHXHDPMHYMCG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 285.35, ALogP 2.74, HBA 5, HBD 0, PSA 47.48, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cccnc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: NOUAQKRFJDKMJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 3.26, HBA 6, HBD 0, PSA 77.73, QED 0.57
Compound (SMILES): FC(F)(F)c1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: MPJYOPKKQPYVHK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 351.37, ALogP 4.97, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: GZMOHFLTIPOQHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.37, ALogP 4.97, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: FCWXIFIYEQGEEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.37, ALogP 4.97, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): Fc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: JGIAAMGVHURZSQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.36, ALogP 4.09, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Clc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: XDAYKTNCSZYIQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.82, ALogP 4.61, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Brc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: HFGGOKLWANRQQD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.27, ALogP 4.72, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): Nc1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: DIGLKJKJXYQDDO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 3.54, HBA 4, HBD 1, PSA 47.72, QED 0.83
Compound (SMILES): Nc1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: MIFWSCRZWBRZSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 3.54, HBA 4, HBD 1, PSA 47.72, QED 0.83
Compound (SMILES): Nc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: QXNKKAWIRPNWSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 298.39, ALogP 3.54, HBA 4, HBD 1, PSA 47.72, QED 0.83
Compound (SMILES): CS(=O)(=O)N(c1ccccc1Oc1ccc(OCCN2CCCC2)cc1)S(C)(=O)=O
InChIKey: WPWIDUSGQRGIMF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 2.68, HBA 7, HBD 0, PSA 93.22, QED 0.58
Compound (SMILES): CS(=O)(=O)N(c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1)S(C)(=O)=O
InChIKey: AEAGCPUXHQCXSC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 2.68, HBA 7, HBD 0, PSA 93.22, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: UVBPJCVBBCXOGG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.48, ALogP 3.33, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): CN(c1ccccc1Oc1ccc(OCCN2CCCC2)cc1)S(C)(=O)=O
InChIKey: NJRWCOYNVWNLFS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 390.51, ALogP 3.35, HBA 5, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: LZCNLEZPKDPKSO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 473.56, ALogP 3, HBA 9, HBD 0, PSA 116.51, QED 0.57
Compound (SMILES): CCOC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: AYMXTWMJUAASDF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.5, ALogP 2.22, HBA 9, HBD 0, PSA 116.51, QED 0.59
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: WMCWRFZUFUHFRB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 459.53, ALogP 2.61, HBA 9, HBD 0, PSA 116.51, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-n2ncc3c(OC4CCN(C(=O)OC5CCCC5)CC4)ncnc32)cc1
InChIKey: DHRDKLVPQRXOQS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.57, ALogP 3.14, HBA 9, HBD 0, PSA 116.51, QED 0.54
Compound (SMILES): CC(C)(C)COC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: QZMJKQWYWOFUDT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 487.58, ALogP 3.24, HBA 9, HBD 0, PSA 116.51, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: FEAQKOJMPVAIBR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 491.55, ALogP 3.14, HBA 9, HBD 0, PSA 116.51, QED 0.55
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: XTRUQJBVQBUKSQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 477.52, ALogP 2.75, HBA 9, HBD 0, PSA 116.51, QED 0.55
Compound (SMILES): CCOc1cccc2cc(-c3ccccc3)c(=O)oc12
InChIKey: JWPFCIXQOFVAHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 266.3, ALogP 3.86, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCOc1cccc2cc(-c3ccc(OC)cc3)c(=O)oc12
InChIKey: MZYDUIAIVPQMQY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.32, ALogP 3.87, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1ccccc1
InChIKey: URQVILQIFIJNLS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): O=c1oc2c(O)cc(Br)cc2cc1-c1ccc(O)cc1
InChIKey: JRNZENXEHYOMCY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine substrate by fluorometric method
Measurement: IC50 = 20740 nM (pChEMBL 4.679999828338623)
Descriptors: MW 333.14, ALogP 3.63, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1F
InChIKey: KAYILIDZNSBIOB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.32, ALogP 5.82, HBA 3, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2C)cc1
InChIKey: HDZWIFIVSXGBEY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 362.35, ALogP 5.39, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1
InChIKey: XTXMTBWPTJUGRV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.33, ALogP 5.68, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C#N)cc2Cl)cc1
InChIKey: FGWIQWCSFPANHU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 339.78, ALogP 4.59, HBA 3, HBD 1, PSA 70.32, QED 0.81
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C#N)cc2Br)cc1
InChIKey: VIXBOSFBBFQKIJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 384.23, ALogP 4.69, HBA 3, HBD 1, PSA 70.32, QED 0.76
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C#N)c3ccccc23)cc1
InChIKey: XXLJKNIPVFEZHE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 355.39, ALogP 5.09, HBA 3, HBD 1, PSA 70.32, QED 0.65
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)c3ccccc23)cc1
InChIKey: IUINAKSQPMKJJM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.38, ALogP 6.23, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: KJKPJGXGFQYFKV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 383.75, ALogP 5.13, HBA 3, HBD 1, PSA 59.42, QED 0.73
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ncc(Br)cn2)cc1
InChIKey: USGBHZYCIIHVDP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 361.19, ALogP 3.61, HBA 4, HBD 1, PSA 72.31, QED 0.82
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2nccnc2C#N)cc1
InChIKey: QPIICQXBXFBNLV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 307.31, ALogP 2.72, HBA 5, HBD 1, PSA 96.1, QED 0.85
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2nccc3ccccc23)cc1
InChIKey: HKFFRSRBKJXQHI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 331.37, ALogP 4.61, HBA 3, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3ccccc32)cc1
InChIKey: PWKDPFKRLIKHTE-UUSAFJCLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 320.39, ALogP 4.33, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CC#CC(c1ccc(OCc2ccccc2)cc1)C1OC(=O)NC1=O
InChIKey: NANAVBKZZAPDSA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 3707 nM (pChEMBL 5.429999828338623)
Descriptors: MW 335.36, ALogP 3.01, HBA 4, HBD 1, PSA 64.63, QED 0.85