lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c(OCCCCc2ccccc2)nc2ncccc12
InChIKey: LREPSQRDLFOADM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 295.34, ALogP 2.72, HBA 4, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): O=c1[nH]c(COCCc2ccccc2)nc2ncccc12
InChIKey: LGSQDXRBAWJCKK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 281.31, ALogP 2.08, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): O=c1[nH]c(CCCOc2ccccc2)nc2ncccc12
InChIKey: WXGQZEIPUJZAFI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.31, ALogP 2.33, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@H](CO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: CZNFTZRVADOGMD-BFHGZXLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 435.46, ALogP 2.56, HBA 7, HBD 2, PSA 105.97, QED 0.58
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](CO)c1ccc(F)cc1
InChIKey: FVOUGNPGWVEFME-VMOHIOPYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 463.51, ALogP 3.21, HBA 7, HBD 2, PSA 91.98, QED 0.53
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@H](CCO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: LZULQSAJDCFRRV-DEWISIQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.49, ALogP 2.95, HBA 7, HBD 2, PSA 105.97, QED 0.54
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](CCO)c1ccc(F)cc1
InChIKey: FRAVILAPAIZGCB-WCCCRJGXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.54, ALogP 3.6, HBA 7, HBD 2, PSA 91.98, QED 0.48
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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 3.79 nM (pChEMBL 8.420000076293945)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 7.38 nM (pChEMBL 8.130000114440918)
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 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by enzyme immunoassay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 337.33, ALogP 2.61, HBA 6, HBD 0, PSA 70.67, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2OCO[C@H]2C(=O)Nc2ccccc2-c2ccccc2)C(=O)O)cc1)c1ccncc1
InChIKey: OXXJGCNNXJQHSX-UPRLRBBYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 580.6, ALogP 3.49, HBA 7, HBD 4, PSA 155.95, QED 0.22
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2OCO[C@H]2C(=O)Nc2ccccc2-c2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey: WLZALXYANHGXRL-UPRLRBBYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 580.6, ALogP 3.49, HBA 7, HBD 4, PSA 155.95, QED 0.22
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2OCO[C@H]2C(=O)Nc2ccccc2-c2ccccc2)C(=O)O)cc1)c1cccnc1
InChIKey: OACJDCOQTKWUGU-UPRLRBBYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 580.6, ALogP 3.49, HBA 7, HBD 4, PSA 155.95, QED 0.22
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2OCO[C@H]2C(=O)Nc2ccccc2-c2ccccc2)C(=O)O)cc1)c1cc(Cl)nc(Cl)c1
InChIKey: CXZGBTXRFRZHGY-HNPKZYAISA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 649.49, ALogP 4.8, HBA 7, HBD 4, PSA 155.95, QED 0.18
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2OCO[C@H]2C(=O)Nc2ccccc2-c2ccccc2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIKey: GKVFPAULNAWNJX-WIIGKZCBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 648.5, ALogP 5.4, HBA 6, HBD 4, PSA 143.06, QED 0.18
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2OCO[C@H]2C(=O)Nc2ccccc2-c2ccccc2)C(=O)O)cc1)c1ccccc1
InChIKey: UDEKZLOXTIWIBM-ZGIBFIJWSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 579.61, ALogP 4.1, HBA 6, HBD 4, PSA 143.06, QED 0.22
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2OCO[C@H]2C(=O)Nc2ccccc2-c2ccccc2)C(=O)O)cc1
InChIKey: SGPXWAKMCMPTSL-GNSPLJBXSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 609.64, ALogP 4.11, HBA 7, HBD 4, PSA 152.29, QED 0.2
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2c(F)cccc2F)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1-c1ccccc1
InChIKey: PAPTWCDMMYIYCA-FRXPANAUSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 602.59, ALogP 4.7, HBA 6, HBD 3, PSA 123.19, QED 0.23
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2ccccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1-c1ccccc1
InChIKey: PUGRJWDDOOZFET-FRXPANAUSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 601.06, ALogP 5.08, HBA 6, HBD 3, PSA 123.19, QED 0.22
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1-c1ccccc1
InChIKey: WBCOIWFOZDTSAF-FRXPANAUSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 635.5, ALogP 5.73, HBA 6, HBD 3, PSA 123.19, QED 0.19
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)NC1CCCCC1
InChIKey: WCKOXEMXGOBKPL-RBZQAINGSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 565.45, ALogP 3.87, HBA 6, HBD 3, PSA 123.19, QED 0.4
Compound (SMILES): CNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: VZWBMZSNAZAVJS-IPMKNSEASA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 497.33, ALogP 2.17, HBA 6, HBD 3, PSA 123.19, QED 0.49
Compound (SMILES): O=C(NCCCN1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(O)c(O)c1
InChIKey: ZMJVGKJYQWCFAJ-JXMROGBWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.49, ALogP 2.08, HBA 5, HBD 3, PSA 93.11, QED 0.37
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(CCCNC(=O)c3ccc(O)c(O)c3)CC2)cc1
InChIKey: UUVSGKUJSQSZRF-JXMROGBWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.51, ALogP 2.38, HBA 5, HBD 3, PSA 93.11, QED 0.36
Compound (SMILES): O=C(NCCCN1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1)c1ccc(O)c(O)c1
InChIKey: VUQZTRRWGYRXSQ-RUDMXATFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.93, ALogP 2.73, HBA 5, HBD 3, PSA 93.11, QED 0.35
Compound (SMILES): O=C(NCCCN1CCN(C(=O)/C=C/c2ccccc2Cl)CC1)c1ccc(O)c(O)c1
InChIKey: SXHQOGHVICOPJM-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.93, ALogP 2.73, HBA 5, HBD 3, PSA 93.11, QED 0.35
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 2143 nM (pChEMBL 5.670000076293945)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 8242 nM (pChEMBL 5.079999923706055)
Descriptors: MW 368.5, ALogP 3.09, HBA 3, HBD 1, PSA 69.39, QED 0.82
Compound (SMILES): O=c1[nH]c(OC/C=C/c2ccccc2)nc2ncccc12
InChIKey: FROKBSNKSJMXTH-VMPITWQZSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 279.3, ALogP 2.41, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): O=c1[nH]c(OCCCOc2ccccc2)nc2ncccc12
InChIKey: ZWKZWLYPQOHGTJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 297.31, ALogP 2.17, HBA 5, HBD 1, PSA 77.1, QED 0.71
Compound (SMILES): O=C(CCc1ccccc1)NCc1nc2ncccc2c(=O)[nH]1
InChIKey: PKQOVHPVASDOMA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 308.34, ALogP 1.57, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): O=c1[nH]c(OCCCOc2ccccc2F)nc2ncccc12
InChIKey: PLXIDKVCFFNYLN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 315.3, ALogP 2.31, HBA 5, HBD 1, PSA 77.1, QED 0.71
Compound (SMILES): O=c1[nH]c(OCCCOc2cccc(F)c2)nc2ncccc12
InChIKey: RJTAAKMBBDSVNJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 315.3, ALogP 2.31, HBA 5, HBD 1, PSA 77.1, QED 0.71
Compound (SMILES): O=c1[nH]c(OCCCOc2ccc(F)cc2)nc2ncccc12
InChIKey: NGVOGOVQIXUFSR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 315.3, ALogP 2.31, HBA 5, HBD 1, PSA 77.1, QED 0.71
Compound (SMILES): COc1cc(/C=c2/c(=O)n([C@@H](C)c3ccc(F)cc3)c3n2CCCN=3)ccc1-n1cnc(C)c1
InChIKey: OEVXYVYGPGNUGW-QRAWFLTRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.53, ALogP 2.75, HBA 7, HBD 0, PSA 66.34, QED 0.46
Compound (SMILES): COc1cc(/C=C2\N=C3NCC(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIKey: NMWVRADAQAHSLL-NVMNQCDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 417.44, ALogP 3.21, HBA 6, HBD 1, PSA 71.75, QED 0.66
Compound (SMILES): CCN1CC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
InChIKey: NVUWOZMHNGMBRF-JAIQZWGSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.5, ALogP 3.94, HBA 6, HBD 0, PSA 62.96, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C3NCCC(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIKey: XNJFOLAVDFJKKX-ODLFYWEKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 431.47, ALogP 3.6, HBA 6, HBD 1, PSA 71.75, QED 0.64
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3ccc(C#N)cc3)CC2)c1
InChIKey: AJAYHXDWVNTBJG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 506.65, ALogP 5.6, HBA 6, HBD 2, PSA 85.98, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3cccc(C#N)c3)CC2)c1
InChIKey: SCDGTWMVTYRAIF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 506.65, ALogP 5.6, HBA 6, HBD 2, PSA 85.98, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3cccc(Cl)c3)CC2)c1
InChIKey: QJBBOYHOSJOQGY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 516.09, ALogP 6.38, HBA 5, HBD 2, PSA 62.19, QED 0.25
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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
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' processing activity
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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' processing activity
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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' processing activity
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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' processing activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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' processing activity
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 748.74, ALogP 7.7, HBA 11, HBD 2, PSA 170.57, QED 0.26
Compound (SMILES): CC1(C)CCc2c(ccc3c2C(=O)C(O)=C(C2=C(C4=C(O)C(=O)c5c(ccc6c5CCC(C)(C)O6)C4=O)C(=O)c4c(ccc5c4CCC(C)(C)O5)C2=O)C3=O)O1
InChIKey: BNBUOZAYKTVWNO-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 754.79, ALogP 7.46, HBA 11, HBD 2, PSA 170.57, QED 0.27
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' processing activity
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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' processing activity
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 695.68, ALogP 6, HBA 10, HBD 2, PSA 164.58, QED 0.31
Compound (SMILES): COc1cccc2c1C(=O)C(C1=C(C3=C(O)C(=O)c4cccc(OC)c4C3=O)C(=O)c3ccccc3C1=O)=C(O)C2=O
InChIKey: WHDRWFNCJZONMW-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 562.49, ALogP 4.16, HBA 10, HBD 2, PSA 161.34, QED 0.47
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' processing activity
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
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' processing activity
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 622.54, ALogP 4.18, HBA 12, HBD 2, PSA 179.8, QED 0.4
Compound (SMILES): CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: JYQYGDUPUBVKMX-QZNUWAOFSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 830.17, ALogP 10.18, HBA 5, HBD 6, PSA 143.41, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: JAZSPHIEVIZDQO-KXQOOQHDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 711.99, ALogP 8.23, HBA 5, HBD 6, PSA 143.41, QED 0.03
Compound (SMILES): N=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIKey: NFFTZJITISMYMY-RRHRGVEJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 743.91, ALogP 7.67, HBA 5, HBD 6, PSA 143.41, QED 0.03
Compound (SMILES): N=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)COCCOCCOCC(=O)NCCNC(=O)C1=C2C=Cc3cccc4c3C2C(=CC4)C=C1
InChIKey: ZKKGAINHUFUGTL-OWTXRIFASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 950.11, ALogP 4.19, HBA 10, HBD 8, PSA 229.3, QED 0.03
Compound (SMILES): N=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)CCCCCCC(=O)NCCC(=O)OCc1ccccc1
InChIKey: PMLFMHBLGQXOCS-KXQOOQHDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 790.96, ALogP 5.34, HBA 8, HBD 7, PSA 198.81, QED 0.02
Compound (SMILES): COC(=O)CCCCCCC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: BYHPCDDUBAZYAA-SSEXGKCCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 643.78, ALogP 4.26, HBA 7, HBD 6, PSA 169.71, QED 0.05
Compound (SMILES): CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VNWSUZAWFPNIMM-CXZAKFCASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 861.9, ALogP 2.04, HBA 15, HBD 6, PSA 274.91, QED 0.03
Compound (SMILES): COC(=O)CCNC(=O)CCCCCCC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: JMWDXLWLVWXNLL-JGCGQSQUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 714.86, ALogP 3.77, HBA 8, HBD 7, PSA 198.81, QED 0.04
Compound (SMILES): N=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)CCCn1cc(CO)nn1
InChIKey: PKOSBEQUIDPYHS-GDLZYMKVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 640.74, ALogP 2.31, HBA 9, HBD 7, PSA 194.35, QED 0.06
Compound (SMILES): N=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)CCCn1cc(CN)nn1
InChIKey: VATHOEWSWNWXKL-GDLZYMKVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 639.76, ALogP 2.28, HBA 9, HBD 7, PSA 200.14, QED 0.05
Compound (SMILES): N=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)CCC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: UEOCUCBATCYYRO-GJYCSCSHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 735.79, ALogP -0.13, HBA 12, HBD 10, PSA 259.86, QED 0.04
Compound (SMILES): N=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)CCCCCCC(=O)NCCC(=O)O
InChIKey: PULFOEDOYWOIME-WJOKGBTCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 700.84, ALogP 3.68, HBA 7, HBD 8, PSA 209.81, QED 0.05
Compound (SMILES): N=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)CCCCCCC(=O)NCCC(N)=O
InChIKey: PDRWQVBFNOAQSU-WJOKGBTCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 699.85, ALogP 3.08, HBA 7, HBD 8, PSA 215.6, QED 0.05
Compound (SMILES): N=C(N)NCCCCCC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: KRHMGINKZJDJMP-MUUNZHRXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 628.78, ALogP 2.79, HBA 6, HBD 9, PSA 205.31, QED 0.06
Compound (SMILES): CCCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCCN1
InChIKey: HWJCHTVVHUINLQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 2.95, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCCNC(=O)N1OCC2CSc3ccc(F)cc3C21
InChIKey: OQGNYBGVLNWSIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 2.96, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(NC1CCCCC1)N1OCC2CSc3ccc(F)cc3C21
InChIKey: WPNGDOZEXVRNMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 3.88, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCCCNC(=O)N1OCC2CSc3ccc(F)cc3C21
InChIKey: KQWKEFISWLJZKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.39, ALogP 3.35, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)N1OCC2COc3ccccc3C21
InChIKey: YXSYRLAGBAIOGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 3.22, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): CCNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: ZPHKDDILSBIJSX-XUVXKRRUSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 511.36, ALogP 2.56, HBA 6, HBD 3, PSA 123.19, QED 0.45
Compound (SMILES): CCCCNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: YZNXZHUMHUPTEN-BHDDXSALSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 539.41, ALogP 3.34, HBA 6, HBD 3, PSA 123.19, QED 0.35
Compound (SMILES): CC(C)CCNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: HJCLXKNDSZADFS-YTFSRNRJSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 553.44, ALogP 3.59, HBA 6, HBD 3, PSA 123.19, QED 0.37
Compound (SMILES): CCCCCCCNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: FCHDFPPFTYYJRH-ISJGIBHGSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 581.49, ALogP 4.51, HBA 6, HBD 3, PSA 123.19, QED 0.26
Compound (SMILES): O=C(NCCCN1CCN(C(=O)/C=C/c2cccc(O)c2)CC1)c1ccc(O)c(O)c1
InChIKey: UUWDJBQXJFELJP-VMPITWQZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.49, ALogP 1.78, HBA 6, HBD 4, PSA 113.34, QED 0.31
Compound (SMILES): O=C(NCCCN1CCN(C(=O)/C=C/c2ccccc2)CC1)c1cc(O)c(O)c(O)c1
InChIKey: DNGDNTDZVWDBBB-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr
Measurement: IC50 = 12830 nM (pChEMBL 4.889999866485596)
Descriptors: MW 425.49, ALogP 1.78, HBA 6, HBD 4, PSA 113.34, QED 0.31
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(CCCNC(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIKey: RTPNTKLGUUHIBG-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr
Measurement: IC50 = 17470 nM (pChEMBL 4.760000228881836)
Descriptors: MW 439.51, ALogP 2.09, HBA 6, HBD 4, PSA 113.34, QED 0.3
Compound (SMILES): O=C(NCCCN1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1)c1cc(O)c(O)c(O)c1
InChIKey: YWVSPIGQVJXOQY-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr
Measurement: IC50 = 24940 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.93, ALogP 2.43, HBA 6, HBD 4, PSA 113.34, QED 0.29
Compound (SMILES): NC(=O)c1cccc(N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: YUVVBGVQWMKSGU-ACDBMABISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 1489 nM (pChEMBL 5.829999923706055)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 8624 nM (pChEMBL 5.059999942779541)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 14161 nM (pChEMBL 4.849999904632568)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 17802 nM (pChEMBL 4.75)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-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): O=c1[nH]c(OCCCOc2ccccc2Cl)nc2ncccc12
InChIKey: JAETYFQMGNCXCJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 331.76, ALogP 2.82, HBA 5, HBD 1, PSA 77.1, QED 0.7
Compound (SMILES): O=c1[nH]c(OCCCOc2cccc(Cl)c2)nc2ncccc12
InChIKey: NPWBWFLMTHALCH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 331.76, ALogP 2.82, HBA 5, HBD 1, PSA 77.1, QED 0.7
Compound (SMILES): O=c1[nH]c(OCCCOc2ccc(Cl)cc2)nc2ncccc12
InChIKey: XTOHVKHJSKQWDT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 331.76, ALogP 2.82, HBA 5, HBD 1, PSA 77.1, QED 0.7
Compound (SMILES): Cc1ccccc1OCCCOc1nc2ncccc2c(=O)[nH]1
InChIKey: DNNOVEFVDSHKGI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 311.34, ALogP 2.47, HBA 5, HBD 1, PSA 77.1, QED 0.71
Compound (SMILES): Cc1cccc(OCCCOc2nc3ncccc3c(=O)[nH]2)c1
InChIKey: BSIGEEKSESTPES-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 311.34, ALogP 2.47, HBA 5, HBD 1, PSA 77.1, QED 0.71
Compound (SMILES): Cc1ccc(OCCCOc2nc3ncccc3c(=O)[nH]2)cc1
InChIKey: VKAWSVKACCEAFW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 311.34, ALogP 2.47, HBA 5, HBD 1, PSA 77.1, QED 0.71
Compound (SMILES): CCN1CCC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
InChIKey: XCRRUUOQYAEVSX-BKUYFWCQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.53, ALogP 4.33, HBA 6, HBD 0, PSA 62.96, QED 0.53
Compound (SMILES): COc1cc(/C=C2\N=C3NCCCC(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIKey: DXWQSSGEGUJTAI-NDENLUEZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.5, ALogP 3.99, HBA 6, HBD 1, PSA 71.75, QED 0.62
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 = 117 nM (pChEMBL 6.929999828338623)
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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
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' processing activity
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 502.43, ALogP 4.14, HBA 8, HBD 2, PSA 142.88, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C1=C(C3=C(O)C(=O)c4cc(OC)c(OC)cc4C3=O)C(=O)c3cc(OC)c(OC)cc3C1=O)=C(O)C2=O
InChIKey: MSAYOCFUVKIQDL-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 682.59, ALogP 4.2, HBA 14, HBD 2, PSA 198.26, QED 0.34
Compound (SMILES): CCCC1(C(=O)c2ccc(N)c(Cl)c2)CCCN1
InChIKey: WVZMHYCNWMCWBJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 266.77, ALogP 3.03, HBA 3, HBD 2, PSA 55.12, QED 0.65