lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3cccc(C)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: DWRQMVBEIBBSTC-PPTMTGTBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 552.63, ALogP 4.32, HBA 7, HBD 2, PSA 113.88, QED 0.33
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3cccc(Cl)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: FRQPGCPVRMZTNE-MVSFAKPFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 573.05, ALogP 4.67, HBA 7, HBD 2, PSA 113.88, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: KNQWYXQXPFOTAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 384.26, ALogP 2.42, HBA 3, HBD 2, PSA 89.26, QED 0.48
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)n1
InChIKey: GBYVJKRBUNPVLB-ILFWFZRHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 584.68, ALogP 5.67, HBA 6, HBD 2, PSA 104.65, QED 0.24
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCO)c3ccccc32)n1
InChIKey: TUTZGEFUGWQBKP-RDGATRHJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 462.51, ALogP 1.8, HBA 7, HBD 3, PSA 124.88, QED 0.49
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cc3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: KYKKJLOEMLBQSE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 596.19, ALogP 9.28, HBA 4, HBD 1, PSA 51.46, QED 0.18
Compound (SMILES): CC1Cc2c(OCc3cccc(-c4ccccc4)n3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: SYQXGAHLSODHJW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 597.18, ALogP 8.67, HBA 5, HBD 1, PSA 64.35, QED 0.18
Compound (SMILES): Cc1cc(C)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)c1
InChIKey: SDXSGUVLSFVWRF-BHYZAODMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 560.57, ALogP 5.63, HBA 4, HBD 2, PSA 78.87, QED 0.31
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)s1
InChIKey: SFNUIOHIVSABQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 389.29, ALogP 1.52, HBA 6, HBD 3, PSA 127.07, QED 0.32
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)N2N=C(c3ccccc3)CCC2=O)cc1
InChIKey: JUHIPORUSRAFDF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.61, ALogP 4.11, HBA 7, HBD 1, PSA 114.37, QED 0.49
Compound (SMILES): COc1ccc(OC)c(C2=NN(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)C(=O)CC2)c1
InChIKey: JNESLWRACVNCNX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 593.66, ALogP 4.13, HBA 9, HBD 1, PSA 132.83, QED 0.39
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(C(C)(C)C)cc3)c3ccccc32)n1
InChIKey: GEKLWHMKKGCLLE-HKFHRXRESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 564.69, ALogP 5.3, HBA 6, HBD 2, PSA 104.65, QED 0.31
Compound (SMILES): CCCCc1ccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: LTFMLNPARFSYNA-FJQKOURKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 564.69, ALogP 5.35, HBA 6, HBD 2, PSA 104.65, QED 0.27
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(C(=O)O)cc3)c3ccccc32)n1
InChIKey: RITJHYCZRLLXJJ-JOMNFKBKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 552.59, ALogP 3.7, HBA 7, HBD 3, PSA 141.95, QED 0.3
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3cccc(F)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: KIJALYSAGLYTQO-MVSFAKPFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 556.59, ALogP 4.15, HBA 7, HBD 2, PSA 113.88, QED 0.33
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCCOc2ccc(Cl)cc2CN1
InChIKey: BKMLZHDSJSJXNS-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 544.48, ALogP 4.04, HBA 7, HBD 3, PSA 97.28, QED 0.45
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: VRSKDQFILRKSHK-MVSFAKPFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 538.6, ALogP 4.01, HBA 7, HBD 2, PSA 113.88, QED 0.35
Compound (SMILES): CN1CCOc2ccccc2CNC(=O)Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)C1
InChIKey: WULQCAKBMUKJFS-NRFANRHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 539.04, ALogP 1.68, HBA 8, HBD 3, PSA 117.59, QED 0.45
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCOCCOc2ccccc2CN1
InChIKey: AVJHADKKBIXATH-NRFANRHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 512.01, ALogP 2.23, HBA 8, HBD 3, PSA 106.51, QED 0.48
Compound (SMILES): COc1ccc(C2SCC(=O)N2CCN2C(=O)CSC2c2ccc(OC)cc2)cc1
InChIKey: MEIHFWBAEBWTRG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition activity against cyclooxygenase 2 with the compound dissolved in DMSO
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 444.58, ALogP 3.55, HBA 6, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIKey: HESBNIVSCLSQHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.81, ALogP 1.97, HBA 5, HBD 4, PSA 161.45, QED 0.29
Compound (SMILES): CC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HQOYMPPRYNULSG-FZCBKRAZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity of compound in mouse Melanocortin-3 receptor (mMC3R)
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 717.83, ALogP 2.37, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SCMBDULKOAKNSG-SSNHPIBPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro activation of mouse recombinant Melanocortin-3 receptor.
Measurement: EC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 751.91, ALogP 1.91, HBA 7, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ULBOINVSOBKOSI-ZXYZSCNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro activation of mouse recombinant Melanocortin-3 receptor.
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 701.85, ALogP 0.76, HBA 7, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): C#Cc1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: YPFCCQUUZJDQAM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 273.38, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Clc1ccccc1C1CN2CCC[C@@H]2c2ccccc21
InChIKey: KWMNBUDYCCTHHL-UHUGOGIASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1CCC(O)Cc1ccc2ccccc2c1C(=O)NC(C)(C)C
InChIKey: JQNYODUTAJVBKZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV PR using cell viability assay at a clear dose response
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 474.65, ALogP 5.43, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(F)c(F)c3F)c3ccccc32)n1
InChIKey: FYPZYGLVQHCNCC-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 562.55, ALogP 4.42, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(F)c(F)c3)c3ccccc32)n1
InChIKey: HTKNCJNRSZJTJH-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 544.56, ALogP 4.28, HBA 6, HBD 2, PSA 104.65, QED 0.36
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(OC(F)(F)F)cc3)c3ccccc32)n1
InChIKey: MHHROYOBQSBUEV-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 592.57, ALogP 4.9, HBA 7, HBD 2, PSA 113.88, QED 0.3
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(C(F)(F)F)cc3)c3ccccc32)n1
InChIKey: XAJNNLNUOAQGQO-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 576.58, ALogP 5.02, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): Cc1cc(C)c(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)c(C)c1
InChIKey: YFGVPMLVIXUCGP-NDKRRWIDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 550.66, ALogP 4.93, HBA 6, HBD 2, PSA 104.65, QED 0.34
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): Cc1cc(C)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)c1
InChIKey: GQTAIGFWINAVHA-BHYZAODMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 559.04, ALogP 6.01, HBA 4, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3cccc(-c4ccccc4)c3)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)n1
InChIKey: VEMZPXZQLOLLKQ-ILFWFZRHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 638.65, ALogP 6.09, HBA 6, HBD 2, PSA 104.65, QED 0.21
Compound (SMILES): CSc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc(-c4ccccc4)cn3)cc12
InChIKey: WLNOLZDPUZYGMV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 571.14, ALogP 8.36, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CCCCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3c(C)cc(C)cc3C)c3ccccc32)c1
InChIKey: WFGXYWSSRLHSJI-BLPFIKBVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 606.77, ALogP 6.27, HBA 6, HBD 2, PSA 104.65, QED 0.22
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)cccc3F)c3ccccc32)n1
InChIKey: JHOHFSMURHXTHA-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 544.56, ALogP 4.28, HBA 6, HBD 2, PSA 104.65, QED 0.36
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)CC(=O)NS(=O)(=O)C(F)(F)F)n3Cc2ccc(Cl)cc2)S1
InChIKey: JKCOCNLIEKGRBN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 742.29, ALogP 8.95, HBA 7, HBD 1, PSA 90.29, QED 0.15
Compound (SMILES): O=C(CCCN1CCN(CCC2CCc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: WGYPNYKGDVKOAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 422.54, ALogP 4.24, HBA 4, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: UUKHUELBYRLVFI-PKTZIBPZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.57, ALogP 3.12, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCCS(=O)(=O)F
InChIKey: QIVFMUVBIHIZAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain FAAH using [14C]anandamide as substrate by liquid scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 308.5, ALogP 5.77, HBA 2, HBD 0, PSA 34.14, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: VWAZBFLLAFBCKP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.45, ALogP 3.37, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): COc1cc(OC)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)n1
InChIKey: IGKCOJUPPUGBIE-QPPBQGQZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 464.48, ALogP 1.84, HBA 8, HBD 2, PSA 123.11, QED 0.54
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCOCCOc2ccc(Cl)cc2CN1
InChIKey: SFGQHQOPLLWNCX-NRFANRHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 546.46, ALogP 2.89, HBA 8, HBD 3, PSA 106.51, QED 0.45
Compound (SMILES): CN1CCCCCOc2ccc(Cl)cc2CNC(=O)Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C1
InChIKey: PWVZGBVCDDZZNQ-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 558.51, ALogP 4.38, HBA 7, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BSYLKYWBLKSLBJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.03, ALogP 6.96, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NO)cc1
InChIKey: FNRFZJFDQHKMHF-SNVBAGLBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 4031 nM (pChEMBL 5.389999866485596)
Descriptors: MW 312.35, ALogP 0.26, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CSc1ccccc1C1CN2CCCC2c2ccccc21
InChIKey: UJOZKCHRUXUTNB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C#N
InChIKey: DAQJYQUHXSBGJM-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 209.29, ALogP 0.89, HBA 3, HBD 1, PSA 56.13, QED 0.73
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCc3nnc(C)n3-c3ccccc32)n1
InChIKey: XMLFZKYJSPXNGH-RDGATRHJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.51, ALogP 2.86, HBA 8, HBD 2, PSA 115.05, QED 0.47
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCc3c(C(=O)O)nc(C)n3-c3ccccc32)n1
InChIKey: JGCMJLQTOLPTCY-KCWPFWIISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 499.53, ALogP 3.16, HBA 8, HBD 3, PSA 139.46, QED 0.36
Compound (SMILES): Cc1ccc(C)c(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)c1
InChIKey: MTTFWJGDJLLRIK-BHYZAODMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 575.49, ALogP 6.52, HBA 4, HBD 2, PSA 78.87, QED 0.26
Compound (SMILES): Cc1cccc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)c1C
InChIKey: KHUZXZGGNVVKJR-BHYZAODMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 575.49, ALogP 6.52, HBA 4, HBD 2, PSA 78.87, QED 0.26
Compound (SMILES): CC(C)c1ccc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIKey: ZSKGACAIGPYCKP-VTIYRKAUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 589.52, ALogP 7.03, HBA 4, HBD 2, PSA 78.87, QED 0.23
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)CC(=O)NS(C)(=O)=O)n3Cc2ccc(Cl)cc2)S1
InChIKey: PMCLXOFWBAQLHI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 688.32, ALogP 8.06, HBA 7, HBD 1, PSA 90.29, QED 0.15
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)CCC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: HBFMECPKGYATGF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 625.23, ALogP 9.45, HBA 5, HBD 1, PSA 64.35, QED 0.16
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BYFIJPNXLIWWPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1
InChIKey: DQDPBMDGDOPPLK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 1895 nM (pChEMBL 5.71999979019165)
Descriptors: MW 312.35, ALogP 0.21, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2cccnc2)cc1
InChIKey: ZOPDCQZNGWSOLM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 389.43, ALogP 1.18, HBA 6, HBD 2, PSA 108.83, QED 0.4
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: NVXSCEQQPSUNQJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 611.21, ALogP 9.06, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1(=O)=O
InChIKey: NLMNEVIHJVRDCQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 629.18, ALogP 7.36, HBA 6, HBD 1, PSA 98.49, QED 0.18
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)c(F)c(F)c(F)c3F)c3ccccc32)n1
InChIKey: DVNMKMKQUAYZDJ-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 598.53, ALogP 4.7, HBA 6, HBD 2, PSA 104.65, QED 0.18
Compound (SMILES): CC(C)(Cc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CCS2)C(=O)O
InChIKey: UCADMZRMJWZIEG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 583.15, ALogP 8.29, HBA 5, HBD 1, PSA 64.35, QED 0.19
Compound (SMILES): NC(=O)c1cc(OCCc2ccc(Cl)cc2Cl)cc(C(=O)NCC2CCN(c3ccncc3)CC2)c1
InChIKey: ZKSQIMPBUMVRHT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a using S-2765 as substrate preincubated for 15 mins followed by substrate addition measured between 1 and 5 mins post substrate treatment
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 527.45, ALogP 4.76, HBA 5, HBD 2, PSA 97.55, QED 0.42
Compound (SMILES): CCCCC[C@]1([C@H](Oc2nc(C)cc(C)n2)C(=O)O)NCC(=O)N(Cc2ccc(OC)cc2)c2ccccc21
InChIKey: AAKCZJIYTMOXJF-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 532.64, ALogP 4.55, HBA 7, HBD 2, PSA 113.88, QED 0.35
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3C)S1
InChIKey: DWSJJOKWNQYIFI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.64, ALogP 6.51, HBA 5, HBD 1, PSA 64.35, QED 0.32
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3F)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: NEQVXWUMTYNMHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of Extracellular signal-regulated kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.37, ALogP 6.77, HBA 2, HBD 2, PSA 44.37, QED 0.43
Compound (SMILES): CCCc1cc(Oc2ccc(C(C)C)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: WHRFBVLXQHYSAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.66, ALogP 7.43, HBA 6, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: UMCOHKMLPVPQBF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 493.58, ALogP 6.01, HBA 7, HBD 2, PSA 94.09, QED 0.32
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BEESZPXMMFEPAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.57, ALogP 6.44, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): COc1ccc2oc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(CCNC(C)=O)c2c1
InChIKey: MSLSZDOXNFKNFC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 459.39, ALogP 5.75, HBA 3, HBD 1, PSA 51.47, QED 0.48
Compound (SMILES): O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: MRZYEBSOEYJQKR-RPWUZVMVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 465.59, ALogP 3.51, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GDGJOQZLWUKBPK-NKUVHBIJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1149.25
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C)C(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WJUUWVNFYPKNAN-VLOLPVCOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1163.27
Compound (SMILES): CCc1cc(C)nn(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c1=O
InChIKey: UKUGWTYVQFDJIP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 497.57, ALogP 3.06, HBA 8, HBD 1, PSA 116.59, QED 0.53
Compound (SMILES): COc1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: ITPHWFJOXJNDMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.72, ALogP 6.68, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccccc3)cn2)S1
InChIKey: UKRIITYTIWNBRT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 639.82, ALogP 9.08, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
InChIKey: YHLOJFFKNNXDIO-DIIQFSBDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human kidney renin
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 663.9, ALogP 3.67, HBA 7, HBD 5, PSA 157.88, QED 0.17
Compound (SMILES): CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: AHEXZGKRUXYNQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 553.68, ALogP 7.97, HBA 6, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: RZIOSGXPNNBJBD-RTWAWAEBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.53, ALogP 2.59, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC(C)C[C@@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: RZIOSGXPNNBJBD-SFTDATJTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.53, ALogP 2.59, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): O=C(C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)C1CCCCC1)NO
InChIKey: MRELQKSAEOSINH-GOTSBHOMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 451.57, ALogP 3.12, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC(C)S[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: LHGSLJKJOIGNMN-VQTJNVASSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.57, ALogP 2.44, HBA 5, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): CCCc1cc(C)c(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: ABGOGTPZZDQRQT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 511.6, ALogP 3.45, HBA 8, HBD 1, PSA 116.59, QED 0.49
Compound (SMILES): CCCc1ccc(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: NLWXTHVZOHIXKQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 497.57, ALogP 3.14, HBA 8, HBD 1, PSA 116.59, QED 0.51
Compound (SMILES): O=C(C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1ccc(-c2ccccc2)cc1)NO
InChIKey: KSVAKWCNDPTBAF-VMPREFPWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.62, ALogP 4.38, HBA 4, HBD 4, PSA 107.53, QED 0.17
Compound (SMILES): O=C(C[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: GUZGPOXXYDGIIW-IZLXSDGUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease (MMP-1)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.61, ALogP 3.94, HBA 4, HBD 4, PSA 107.53, QED 0.18
Compound (SMILES): c1ccc(-c2cncc(OC[C@@H]3CCN3)c2)cc1
InChIKey: HGYQMXVUXJSHPG-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 240.31, ALogP 2.49, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): C=CCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XEXUKNQDDPKEIF-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to inhibit dopamine receptor D2 in rat striatum using [3H]-spiperone
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1ccc2oc(Cc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: URBHHEGXYAFBNW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 323.39, ALogP 3.71, HBA 3, HBD 1, PSA 51.47, QED 0.75
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-LDQVXNJOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)n2nc(C3CC3)ccc2=O)cc1
InChIKey: UHWISOFEHIBVSD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 495.56, ALogP 3.07, HBA 8, HBD 1, PSA 116.59, QED 0.54
Compound (SMILES): CSC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
InChIKey: CODOKNHEUZGLDK-JUPBFQDBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human kidney renin
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 681.94, ALogP 3.24, HBA 8, HBD 5, PSA 157.88, QED 0.17
Compound (SMILES): COc1cccc(Cc2oc3ccccc3c2CCNC(C)=O)c1
InChIKey: WDMYMHNBHPLAEE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 323.39, ALogP 3.71, HBA 3, HBD 1, PSA 51.47, QED 0.75
Compound (SMILES): COc1ccc2occ(CCNC(C)=O)c2c1
InChIKey: BTVRPXLAXZPZPV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 233.27, ALogP 2.12, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: NZYHLAMYTIOUFJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 491.61, ALogP 6.69, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CC1Cc2c(OCc3cccs3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: RXEJDISDIFCNNP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 526.12, ALogP 7.67, HBA 5, HBD 1, PSA 51.46, QED 0.26
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)oc2ccccc12
InChIKey: YGLYCYBVCMJPOP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 293.37, ALogP 3.7, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MFTYXDJIYBBSIZ-GASGPIRDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro activation of mouse recombinant Melanocortin-3 receptor.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 695.83, ALogP 0.69, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-QUAHOIDUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro activation of mouse recombinant Melanocortin-3 receptor.
Measurement: EC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CCc2ccccc2C1
InChIKey: OQLULEULDRFDPX-BQWZEOMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 721.86, ALogP 1.01, HBA 6, HBD 8, PSA 239.68, QED 0.05
Compound (SMILES): N[C@H]1CC[C@@H](S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: HWDWKENICFREGU-ZEEYVEDHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human kidney renin
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 736.98, ALogP 3.19, HBA 9, HBD 6, PSA 200.39, QED 0.11
Compound (SMILES): CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
InChIKey: IYZGPHKBRHGQNR-OWIVKRMQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human kidney renin
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 804.99, ALogP 2.71, HBA 10, HBD 5, PSA 202.55, QED 0.12
Compound (SMILES): C=CC(=O)NCCc1c(Cc2cccc(OC)c2)oc2ccc(OC)cc12
InChIKey: TZCVJUYDRPNHAY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 365.43, ALogP 3.89, HBA 4, HBD 1, PSA 60.7, QED 0.62
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: NCCODGOBVZOLFU-HUVMNXEYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 557.69, ALogP 5.18, HBA 4, HBD 3, PSA 111.73, QED 0.32
Compound (SMILES): CCCc1cc(Oc2ccc(C(C)(C)C)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: LMAJEKVRQYZKMQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.69, ALogP 7.6, HBA 6, HBD 1, PSA 73.86, QED 0.26
Compound (SMILES): CCCCCCOc1ccc2oc(Cc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: XVCZDGNAIBKNGV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 393.53, ALogP 5.66, HBA 3, HBD 1, PSA 51.47, QED 0.43
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(O)c1-3
InChIKey: WZJSIHGOLMMBAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.9