lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#CCSc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1
InChIKey: RLUGMDBAWBLDJQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 4948 nM (pChEMBL 5.309999942779541)
Descriptors: MW 328.42, ALogP 0.93, HBA 5, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)N2N=C(c3ccc(Cl)cc3)CCC2=O)cc1
InChIKey: PVWVCMKAQWLCMB-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 568.05, ALogP 4.77, HBA 7, HBD 1, PSA 114.37, QED 0.44
Compound (SMILES): COC(=O)CN(CCc1ccccn1)C(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: GANDKBBMNPEIOI-FOMAITRXSA-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 = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 572.71, ALogP 4.66, HBA 6, HBD 2, PSA 113.62, QED 0.34
Compound (SMILES): COC(=O)CCCCCCN(CCc1ccccc1)C(=O)[C@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: RWBAPMMYVOUVGM-IQAVXMJJSA-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 641.85, ALogP 7.21, HBA 5, HBD 2, PSA 100.73, QED 0.13
Compound (SMILES): COc1ccc(C2=CCN(CCCCc3ccncc3)CC2)cc1
InChIKey: PJSIDKBGHZEVKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatum using [3H]spiperone
Measurement: Ki = 1639 nM (pChEMBL 5.789999961853027)
Descriptors: MW 322.45, ALogP 4.2, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): Clc1ccc(C2=CCN(CCCCc3ccncc3)CC2)cc1
InChIKey: QSHYUCHOHNOYKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatum using [3H]spiperone
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 326.87, ALogP 4.85, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): C1=C(c2ccc3ccccc3c2)CCN(CCCCc2ccncc2)C1
InChIKey: UFKFJODSTRHACQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatum using [3H]spiperone
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 342.49, ALogP 5.35, HBA 2, HBD 0, PSA 16.13, QED 0.56
Compound (SMILES): CNC(=O)NCCc1c(Cc2ccccc2)oc2ccc(OC)cc12
InChIKey: PKNOILZDEOADOM-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 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 338.41, ALogP 3.5, HBA 3, HBD 2, PSA 63.5, QED 0.72
Compound (SMILES): C/C=C/C(=O)NCCc1c(-c2ccccc2)oc2ccc(OC)cc12
InChIKey: LTFBHJRCRFWNSK-XVNBXDOJSA-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 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 335.4, ALogP 4.34, HBA 3, HBD 1, PSA 51.47, QED 0.68
Compound (SMILES): CCCCN1CCC(COC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: OPNZHRLMVKTDOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 315.42, ALogP 3.23, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(C)c(=O)n(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)n2)cc1
InChIKey: MHAKHVHFULNPPB-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 575.64, ALogP 4.17, HBA 9, HBD 1, PSA 125.82, QED 0.33
Compound (SMILES): C1=C(c2ccccc2)CCN(CCCCc2ccncc2)C1
InChIKey: JHVGMVBCFXYAFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatum using [3H]spiperone
Measurement: Ki = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 292.43, ALogP 4.19, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCc1ccc2oc(Cc3cccc(OC)c3)c(CCNC(C)=O)c2c1
InChIKey: XAAPVWYAMTXQIO-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 351.45, ALogP 4.27, HBA 3, HBD 1, PSA 51.47, QED 0.69
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CCCCc2ccncc2)C1
InChIKey: WOVOLFXUPUQCAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatum using [3H]spiperone
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 331.46, ALogP 4.67, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Br)cc2)c1
InChIKey: KREFHLJLUUEHNH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 512.42, ALogP 5.25, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)n2nc3c(cc2=O)CCC3)cc1
InChIKey: BWKIMMGYUTXUFD-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 495.56, ALogP 2.68, HBA 8, HBD 1, PSA 116.59, QED 0.56
Compound (SMILES): Cc1ccc(=O)n(C(C(=O)NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: UNDABRONVPLTMQ-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 503.54, ALogP 3.04, HBA 8, HBD 1, PSA 116.59, QED 0.43
Compound (SMILES): Cc1ccc(=O)n(C(C(=O)NS(=O)(=O)c2ccc(Br)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: HQJLENNQWLKHGX-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 506.33, ALogP 2.14, HBA 8, HBD 1, PSA 116.59, QED 0.56
Compound (SMILES): CCCCN1CCC(CNC(=O)c2ccc(N)c3[nH]cnc23)CC1
InChIKey: KBDQHAYPKLRVNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 329.45, ALogP 2.39, HBA 4, HBD 3, PSA 87.04, QED 0.71
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Br)c(N)c3[nH]cnc23)CC1
InChIKey: MDRFCDJAUGHEHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 408.34, ALogP 3.15, HBA 4, HBD 3, PSA 87.04, QED 0.64
Compound (SMILES): Cc1ccc(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: LUQZWCBOERIKEO-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 469.52, ALogP 2.5, HBA 8, HBD 1, PSA 116.59, QED 0.59
Compound (SMILES): Fc1ccc(C2=CCN(CCCCc3ccncc3)CC2)cc1
InChIKey: MQHLBMYDUSNRHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatum using [3H]spiperone
Measurement: Ki = 5305 nM (pChEMBL 5.28000020980835)
Descriptors: MW 310.42, ALogP 4.33, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)c2ccccc12
InChIKey: FDCUUQDMGDDHFO-XMHGGMMESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for Angiotensin II receptor, type 1 affinity in the presence of 0.25% BSA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.58, ALogP 5.9, HBA 5, HBD 2, PSA 92.42, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc(=O)n(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)n2)cc1
InChIKey: WPLXHOWMDQLPHA-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 561.62, ALogP 3.87, HBA 9, HBD 1, PSA 125.82, QED 0.34
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(CCCCCCC(=O)O)CCc1ccccc1
InChIKey: LCZWBOYQSYOKKY-PKJDDLNKSA-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 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 627.83, ALogP 7.13, HBA 4, HBD 3, PSA 111.73, QED 0.16
Compound (SMILES): COc1ccc2oc(CCCc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: IBRMDHSJAGGJPI-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 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 351.45, ALogP 4.3, HBA 3, HBD 1, PSA 51.47, QED 0.66
Compound (SMILES): COc1ccc2oc(CC3CCCCC3)c(CCNC(C)=O)c2c1
InChIKey: MYGLZDVPQSWXNY-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 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 329.44, ALogP 4.24, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(CSCc2cccnc2)C(=O)NO)cc1
InChIKey: XDSILIXRMZXTNX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 1908 nM (pChEMBL 5.71999979019165)
Descriptors: MW 435.53, ALogP 1.57, HBA 7, HBD 3, PSA 117.62, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc3ccc(Br)cc32)cc1N1CCNCC1
InChIKey: IAXDNLOYHAJESK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 450.36, ALogP 3.06, HBA 6, HBD 1, PSA 63.57, QED 0.66
Compound (SMILES): Cc1ccc2c(N3CCNCC3)cc(-c3ccccc3)nc2n1
InChIKey: ZVMUIZUYPSGHHR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 304.4, ALogP 3.01, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YSXSBXCLZOAQIO-UJGVUKHOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 958.13, ALogP 4.37, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IKSOLGRXWOFPDB-VVKSDJSFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 939.12, ALogP 3.25, HBA 9, HBD 10, PSA 291.01, QED 0.04
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: YTDQNSGULXQVKB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: 50 percent inhibition of human Matrix metalloprotease-13 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.46, ALogP 2.45, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)cc(F)c2Br)cc1N1CCNCC1
InChIKey: BLWHAZZXRHTFJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cells using [3H]8-OH-DPAT as the radioligand
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 523.22, ALogP 3.57, HBA 5, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-KNXBSLHKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins in presence of 1 mM DPH by liquid scintillation counting method
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1ccc2ccccc2c1)C(C)CC
InChIKey: YHTKRGDAFFBWEU-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity towards human cathepsin D.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.71, ALogP 4.11, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)CC1
InChIKey: RMDGEXDQWGEALM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: 50 percent inhibition of human Matrix metalloprotease-13 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 458.46, ALogP 3.19, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): CCCC(C)N(CC(=O)NO)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: ILSJMXQCMMFBCS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 546.67, ALogP 5.47, HBA 5, HBD 3, PSA 111.21, QED 0.18
Compound (SMILES): CCCNC(=O)P(=O)(O)O
InChIKey: KMYNAIWKMORGAF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 167.1, ALogP 0.28, HBA 2, HBD 3, PSA 86.63, QED 0.53
Compound (SMILES): CCNC(=O)P(=O)(O)O
InChIKey: IZWWUWVUAGTWGV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 153.07, ALogP -0.11, HBA 2, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NMBZIPCESQREMT-UVDGFCMYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as reduction in N/OFQ(1-13)-NH2-induced induction of G protein activation pre-incubated for 15 mins before stimulation with N/OFQ(1-13)-NH2 for 15 mins by BRET assay
Measurement: Kd = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1381.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: SEIZBKXEAQKUCS-LAZOKAPKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Receptor binding affinity for recombinant human N/OFQ peptide receptor (NOP) expressed in chinese hamster ovary cells
Measurement: Ki = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 1808.08
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc(F)cc1)CC2
InChIKey: JALBJZIGFXCLKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 338.43, ALogP 4.14, HBA 3, HBD 0, PSA 17.4, QED 0.65
Compound (SMILES): Cn1c2c(c3ccccc31)CNCC2
InChIKey: LSHHYKYAEHDOGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards murine 5-hydroxytryptamine 5A receptor
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 186.26, ALogP 1.82, HBA 2, HBD 1, PSA 16.96, QED 0.66
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: GAZWXMUOJOGOHH-RVDMUPIBSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of Retinoic acid receptor RAR beta
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 363.5, ALogP 6, HBA 2, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): N=C(N)c1ccc(NC(=O)C2(CC(=O)O)CC(c3cccc(C(=N)N)c3)=NO2)cc1
InChIKey: JVAFCPQRCIPPMG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 408.42, ALogP 1.23, HBA 6, HBD 6, PSA 187.73, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)NC)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: PIENNYPWHMRMAZ-MVMSJIHBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 939.12, ALogP 3.96, HBA 8, HBD 10, PSA 277.02, QED 0.05
Compound (SMILES): COc1ccc2c(c1)CSc1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: OFLBRQKZVMODGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.46, ALogP 3.82, HBA 6, HBD 1, PSA 87.21, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccc(F)cc2CS3)cc1
InChIKey: VRUCBLAUNYFIPA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.42, ALogP 3.95, HBA 5, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): COc1cc2c(cc1F)-c1c(c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1)SC2
InChIKey: NHGLUMVRJDITTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 458.46, ALogP 4.72, HBA 6, HBD 0, PSA 61.19, QED 0.53
Compound (SMILES): COc1cc2c(cc1F)-c1c(c(C(F)F)nn1-c1ccc(S(N)(=O)=O)cc1)SC2
InChIKey: SXDDZTZBQZLAJJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 441.46, ALogP 3.88, HBA 6, HBD 1, PSA 87.21, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2cc(F)c(F)cc2CS3)cc1
InChIKey: IFWCFNSNAXCZCB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.41, ALogP 4.09, HBA 5, HBD 1, PSA 77.98, QED 0.6
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: IBEFSKBFYTXSNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 349.86, ALogP 3.89, HBA 4, HBD 1, PSA 58.22, QED 0.8
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cccnc4)cc23)CC1
InChIKey: GWZCTNJFVWRKTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.59, ALogP 5.04, HBA 4, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2CC3)cc1
InChIKey: LTAXFLQWGJQFJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.39, ALogP 3.3, HBA 4, HBD 1, PSA 77.98, QED 0.73
Compound (SMILES): C1=C(c2cccnc2-c2ccccc2)C2CCC(CC1)N2
InChIKey: ULJPZVLIHRAUKR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha-7 using [3H]-MLA as radioligand
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.38, ALogP 4.05, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2SC3)cc1
InChIKey: ACFQQDXFCVFBIX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 411.43, ALogP 3.81, HBA 5, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2OC3)cc1
InChIKey: ARDUNDMCGGZTSG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 395.36, ALogP 3.1, HBA 5, HBD 1, PSA 87.21, QED 0.72
Compound (SMILES): N#Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1SCc1cc(F)ccc1-2
InChIKey: YYALXWOCHMHYLS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.43, ALogP 2.8, HBA 6, HBD 1, PSA 101.77, QED 0.73
Compound (SMILES): COc1cc2c(cc1F)-c1c(c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1)[S+]([O-])C2
InChIKey: FRIIUWRGBWUBIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 475.45, ALogP 2.97, HBA 6, HBD 1, PSA 110.27, QED 0.46
Compound (SMILES): Cc1cc2c(cc1F)-c1c(c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1)SC2
InChIKey: DADHJCHABCTJSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.45, ALogP 4.26, HBA 5, HBD 1, PSA 77.98, QED 0.6
Compound (SMILES): COc1cc2c(cc1F)-c1c(c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1)SC2
InChIKey: MGTLMNAGSMWLBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.45, ALogP 3.96, HBA 6, HBD 1, PSA 87.21, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)CSc1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: XTDMKGFJRUDIKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 425.46, ALogP 4.12, HBA 5, HBD 1, PSA 77.98, QED 0.67
Compound (SMILES): CS(=O)(=O)NCCN1CCC(COC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: AEBKPXVIRQPQRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 414.92, ALogP 1.63, HBA 6, HBD 2, PSA 104.39, QED 0.67
Compound (SMILES): CS(=O)(=O)NCCN1CCC(COC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: IFSDANIDRWECEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 380.47, ALogP 0.98, HBA 6, HBD 2, PSA 104.39, QED 0.69
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: XHIAYAAKBSHSOX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 596.73, ALogP 5.36, HBA 7, HBD 1, PSA 96.99, QED 0.25
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccncc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: KUAJFMGQGXJNCK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 687.84, ALogP 6.27, HBA 9, HBD 0, PSA 99.02, QED 0.14
Compound (SMILES): CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)N[C@H]2CCC[C@@H](C)NC2=O)=C[C@H](O)[C@@H]1O)C(N)=O
InChIKey: RVEJXOKUHHMFKS-BPJITGRLSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6W3
Assay: Inhibitory activity against translocase I
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 583.55, ALogP -4.18, HBA 13, HBD 7, PSA 253.76, QED 0.15
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): COC(=O)CC1(C(=O)Nc2cccc(C(=N)N)c2)CC(c2ccc(C(=N)N)cc2)=NO1
InChIKey: WDFZWYFXORNMDZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for inhibitory activity against Thrombin
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.45, ALogP 1.32, HBA 7, HBD 5, PSA 176.73, QED 0.26
Compound (SMILES): C/C(=C\c1csc(C(=O)O)c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: CKCBFSYZMMHVKT-NTEUORMPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation of Retinoid X receptor RXR alpha
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 368.54, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GNRBLKLDFZWDTC-RPEMCHKGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 882.03, ALogP 2.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DQBRWELOCHMKTC-MHYLPQDBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 958.17, ALogP 5.19, HBA 8, HBD 9, PSA 261.91, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: QDBKZZOPRSHZDZ-AESGEIOASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 906.13, ALogP 3.94, HBA 8, HBD 9, PSA 264.99, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: OSMDQTQSIVHJQS-YRANRYISSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 972.2, ALogP 5.64, HBA 8, HBD 9, PSA 247.92, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LHABXBWIIYUERU-WJEZPDPISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 882.03, ALogP 3.14, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COC(=O)CC1(C(=O)Nc2cccc(C(=N)N)c2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: HIYDZLWEOAOERZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for inhibitory activity against Thrombin
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 422.45, ALogP 1.32, HBA 7, HBD 5, PSA 176.73, QED 0.26
Compound (SMILES): C1=C(c2cnccc2-c2ccccc2)C2CCC(CC1)N2
InChIKey: XEJZOIZREAEWFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha-7 using [3H]-MLA as radioligand
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 276.38, ALogP 4.05, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)CC)NC1=O
InChIKey: KBMAGHTWYBOHDY-WADKQMKDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 787.96, ALogP 2.49, HBA 7, HBD 8, PSA 227.69, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)[C@@H](C)CC
InChIKey: OAUGIJWXGIUSTE-SRYIDKSASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 923.12, ALogP 3.57, HBA 8, HBD 9, PSA 270.78, QED 0.05
Compound (SMILES): COC(=O)CNC(=O)CC1(C(=O)Nc2ccc(C(=N)N)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: NJDVSDYMSQDJMZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for inhibitory activity against Thrombin
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 479.5, ALogP 0.44, HBA 8, HBD 6, PSA 205.83, QED 0.17
Compound (SMILES): C1=C(c2cncc(-c3ccccc3)c2)C2CCC(CC1)N2
InChIKey: DXMUMJDAIAZCTE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha-7 using [3H]-MLA as radioligand
Measurement: Ki = 15980 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.38, ALogP 4.05, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-COLVAYQJSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: VEAQFGVEFHRRAQ-FOVRPUPFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1044.3
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2cc(F)ccc2CS3)cc1
InChIKey: WLFSEEOKFBUFLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.42, ALogP 3.95, HBA 5, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c(C)c(C)c(C)c(C)c1C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: LATVCTHHUFKLSE-ZOEARCMYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 876.11, ALogP 3.94, HBA 8, HBD 9, PSA 261.91, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WLTGCYCLVZUDPF-AXCZMTTCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 986.18, ALogP 5.46, HBA 8, HBD 9, PSA 264.99, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JIWCCEBFSJAHKC-UJGVUKHOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 964.17, ALogP 5.09, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DRQGVADKIBRYTL-KNTSQTEZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 910.08, ALogP 3.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)COc1ccc2ccccc2c1
InChIKey: HRHVWCCOUWHJTF-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity towards human cathepsin D.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.68, ALogP 2.17, HBA 6, HBD 5, PSA 159.85, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JBDVSJVBSKTZJR-GNQVYTNOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 974.13, ALogP 4.07, HBA 9, HBD 10, PSA 285.22, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BMROGBGRQLVZIB-UJGVUKHOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 958.13, ALogP 4.37, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2C)cc1
InChIKey: VFMXOJKKIIXTLB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 648.71, ALogP 6.54, HBA 7, HBD 1, PSA 103.06, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: XGKFJRTZCJHJJY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 702.68, ALogP 7.25, HBA 7, HBD 1, PSA 103.06, QED 0.15
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4c[nH]nn4)cc23)CC1
InChIKey: TZCZMKAONNBNIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 473.56, ALogP 3.76, HBA 5, HBD 2, PSA 82.08, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCOc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: ZKIRNRZUIHQPCN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 706.84, ALogP 6.5, HBA 10, HBD 0, PSA 108.5, QED 0.12
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2oc3ccccc3c2C)cc1
InChIKey: OLBYJPCOVQMYSH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 688.73, ALogP 7.28, HBA 8, HBD 1, PSA 116.2, QED 0.16
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc3ccccc3o2)cc1.CCOCC
InChIKey: SOQQUBHALAGWCM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 748.82
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2occ(Cl)c2Cl)cc1.ClCCl
InChIKey: CJCXTCJRUJBCJG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 693.53, ALogP 7.13, HBA 8, HBD 1, PSA 116.2, QED 0.17
Compound (SMILES): C1=C(c2ccc(-c3ccccc3)nc2)C2CCC(CC1)N2
InChIKey: GGSJOBXYOUMOBW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha-7 using [3H]-MLA as radioligand
Measurement: Ki = 1306 nM (pChEMBL 5.880000114440918)
Descriptors: MW 276.38, ALogP 4.05, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): CCCCN(CCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIKey: NZEWVZPKBCYGKR-IGKWTDBASA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity against abl SH2 domain of Platelet-derived growth factor receptor beta in Sf9 insect cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 584.65, ALogP 2.28, HBA 6, HBD 5, PSA 174.37, QED 0.17
Compound (SMILES): CCC(C)C(NC(=O)c1ccc(CNC)cc1)C(=O)NC(CC(C)C)C(O)CC(=O)NCCCc1ccccc1
InChIKey: POMPAVNXKGHLHK-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 552.76, ALogP 3.58, HBA 5, HBD 5, PSA 119.56, QED 0.19
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(C)CC
InChIKey: MXRQZKWWIRPFEA-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity towards human cathepsin D.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 587.81, ALogP 2.23, HBA 6, HBD 5, PSA 153.86, QED 0.18
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
InChIKey: IPQSEKMUUNQIQD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 764.9, ALogP 7.04, HBA 10, HBD 0, PSA 104.59, QED 0.11
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: KYHOHJBCGGKDLL-STQMWFEESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible Nitric Oxide Synthase
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.41, ALogP -0.91, HBA 7, HBD 4, PSA 174.97, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CSHJCRKHBQNUTR-NUFMZFPJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 940.06, ALogP 2.99, HBA 9, HBD 10, PSA 302.29, QED 0.04
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2(C)CC2(Cl)Cl)cc1
InChIKey: RKRHFJADZOJHBH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 681.56, ALogP 6.5, HBA 7, HBD 1, PSA 103.06, QED 0.19
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4nn[nH]n4)cc23)CC1
InChIKey: WSVJLBOEXBDQNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.54, ALogP 3.15, HBA 6, HBD 2, PSA 94.97, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc4c(c3)OCO4)C2)c(OC)c1OC
InChIKey: CTPOZVITFCJCLL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.59 nM (pChEMBL 8.180000305175781)
Descriptors: MW 748.85, ALogP 6.75, HBA 10, HBD 0, PSA 104.59, QED 0.13
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCCC(=O)O)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: KVYXGCNCFPIESF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 751.71, ALogP 7, HBA 9, HBD 1, PSA 123.43, QED 0.14
Compound (SMILES): O=C(c1nc2ccccc2n1Cc1ccc(F)cc1)C1CCN(CCC2(c3ccc4c(c3)OCO4)CCN(C(=O)c3ccc(Cl)cc3Cl)C2)CC1
InChIKey: QPFYLKDZMPQIPZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.89 nM (pChEMBL 8.15999984741211)
Descriptors: MW 727.66, ALogP 8.03, HBA 7, HBD 0, PSA 76.9, QED 0.14