lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNc1ccc2nc(C)n3c4ccc(O)cc4c(=O)c1c23
InChIKey: CAHBHXJBZIGLGG-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 364.45, ALogP 3.21, HBA 6, HBD 2, PSA 69.87, QED 0.51
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2cccc(OC)c2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: AZNIXHOAQCCYOH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 505.59, ALogP 5.72, HBA 5, HBD 2, PSA 79.9, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1C(O)CN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: VXKVMPBIMSJSTA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.55, ALogP 5.46, HBA 3, HBD 3, PSA 64.6, QED 0.45
Compound (SMILES): CC(=O)c1ccc(OCCc2c[nH]cn2)cc1
InChIKey: CLRUWYMFKYLRLG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [125I]iodoproxyfan from rat histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 230.27, ALogP 2.23, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccccc2)cc1C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C
InChIKey: UXPMCXMNVABQGS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against renin monkey plasma
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 494.68, ALogP 5.01, HBA 4, HBD 4, PSA 98.66, QED 0.35
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccc(CO)cc2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: JRYQAIOBAPWOAW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 472.56, ALogP 5.29, HBA 4, HBD 3, PSA 88.39, QED 0.44
Compound (SMILES): O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: DVTKMMOXUSPMJV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 636.16, ALogP 8.23, HBA 3, HBD 3, PSA 64.6, QED 0.16
Compound (SMILES): CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23
InChIKey: CUNDRHORZHFPLY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 350.42, ALogP 2.9, HBA 6, HBD 2, PSA 69.87, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccccc3N(CC(=O)NC(C)(C)C)C2=O)cc1
InChIKey: UXSCCYZDWXCQRW-JWQCQUIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 498.63, ALogP 4.97, HBA 3, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): Cc1nc2ccc(NCCN(C)C)c3c(=O)c4cc(O)ccc4n1c23
InChIKey: RWGHRNQPAMSGPF-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.4, ALogP 2.43, HBA 6, HBD 2, PSA 69.87, QED 0.56
Compound (SMILES): CN(C)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23
InChIKey: QKYXFJYABODRFA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 322.37, ALogP 2.12, HBA 6, HBD 2, PSA 69.87, QED 0.56
Compound (SMILES): O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CC2CCC1C2
InChIKey: GVQXXGAXPNKSFA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 489.32, ALogP 3.35, HBA 7, HBD 2, PSA 117.52, QED 0.58
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: GFGVSPYXQBYZOT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.57, ALogP 6.13, HBA 3, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): O=C(Nc1cc(F)ccc1F)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: BGGVTZNDSREPFI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.52, ALogP 6.06, HBA 2, HBD 2, PSA 44.37, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: KVVQZNYWGJXWPG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 5.79, HBA 2, HBD 2, PSA 44.37, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: WBKAFJHGIOLOIL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.56, ALogP 5.46, HBA 2, HBD 2, PSA 44.37, QED 0.54
Compound (SMILES): O=C(NCCCO)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: OXWRFVHWXRBUFE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 3.65, HBA 3, HBD 3, PSA 64.6, QED 0.61
Compound (SMILES): O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1ccncc1
InChIKey: FMFBRILFYGRZPB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 569.15, ALogP 6.61, HBA 4, HBD 3, PSA 77.49, QED 0.2
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: QYTAAHGSIMUUTK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.54, ALogP 5.8, HBA 3, HBD 2, PSA 68.16, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: SIIDHHZTVIEQJK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for porcine Dopamine receptor D1 by [3H]-SCH- 23390 displacement.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: PWCNFAODFZLYFO-PDZRYRBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency on electrically evoked contractions of myenteric plexus longitudinal muscle preparation of Guinea pig ileum (GPI) for its atagonistic activity towards v
Measurement: IC50 = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 657.77, ALogP -0.32, HBA 9, HBD 8, PSA 231.62, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: PNBNSLOJUXPNIY-PWRRRBSQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 686.76, ALogP -1.94, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: COMSUSZOOWOYPV-PTKQQPMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 658.75, ALogP -1.51, HBA 10, HBD 10, PSA 252.44, QED 0.08
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#Cc1ccccc1)c1ccc(C#N)cc1
InChIKey: BBVMIKDYONNPSU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.5, ALogP 4.87, HBA 5, HBD 0, PSA 74.63, QED 0.43
Compound (SMILES): Cc1cc(N2CCCNC2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: DMSXJMHCVZWNTG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 4.84, HBA 3, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CC1(C)C2CCC(NC(=O)c3cc(Oc4c(Cl)cc(-n5ncc(=O)[nH]c5=O)cc4Cl)ccc3O)C1C2
InChIKey: VLJGQKSFQGNOAP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 531.4, ALogP 4.28, HBA 7, HBD 3, PSA 126.31, QED 0.45
Compound (SMILES): N#Cc1cccc(OCCc2c[nH]cn2)c1
InChIKey: WOKQBHSJSKUWNS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 213.24, ALogP 1.9, HBA 3, HBD 1, PSA 61.7, QED 0.84
Compound (SMILES): CC(CC(=O)O)c1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: XBHVHPVSZSYEAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 428.55, ALogP 7.24, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CN(C)CCNC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: FKPAJUQFRVINHR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 563.19, ALogP 5.25, HBA 4, HBD 3, PSA 67.84, QED 0.28
Compound (SMILES): COC(=O)N1CCC(NC(=O)NCC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)(c2ccccc2)c2ccccc2)CC1
InChIKey: QNHKVEUPGHSYFU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 633.23, ALogP 5.92, HBA 5, HBD 3, PSA 94.14, QED 0.26
Compound (SMILES): O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: LLJUTRQUTPARKU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 665.32, ALogP 7.35, HBA 4, HBD 3, PSA 67.84, QED 0.15
Compound (SMILES): CC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C[C@H](c2ccccc2)c2ccccc21
InChIKey: FAQSZDGODZYSIN-DNQXCXABSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 519.05, ALogP 5.31, HBA 3, HBD 3, PSA 90.54, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cccc(OCCc2c[nH]cn2)c1
InChIKey: RCMDAACMRMIYJB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 233.23, ALogP 1.94, HBA 4, HBD 1, PSA 81.05, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(CSCc2c[nH]cn2)cc1
InChIKey: WJAXPAQDGMLFRV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 249.29, ALogP 2.75, HBA 4, HBD 1, PSA 71.82, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: RWLWVYSDKSPMJP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 249.29, ALogP 2.65, HBA 4, HBD 1, PSA 71.82, QED 0.5
Compound (SMILES): CC(Cc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1)C(=O)O
InChIKey: LQHOQNMRXOSDNF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 428.55, ALogP 6.92, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): O=C(O)Cc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIKey: AMSJJJTTZPVHKS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 394.47, ALogP 6.23, HBA 2, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIKey: QVBIPKPYYKRQAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 408.5, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): N#CN/C(=N\c1ccc(I)cc1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: IUJQODUZUHFDRG-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.38, ALogP 3.72, HBA 5, HBD 4, PSA 105.36, QED 0.09
Compound (SMILES): N#CN/C(=N\c1cccc(I)c1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: DFKRMZGQHYWCSN-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 526.38, ALogP 3.72, HBA 5, HBD 4, PSA 105.36, QED 0.09
Compound (SMILES): N#CN/C(=N\c1cc(Cl)cc(Cl)c1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: SCPWXWVQKKHCDG-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 469.38, ALogP 4.42, HBA 5, HBD 4, PSA 105.36, QED 0.13
Compound (SMILES): N#CN/C(=N\c1cccc(F)c1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: BOHFHHWJKIJTBC-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.48, ALogP 3.26, HBA 5, HBD 4, PSA 105.36, QED 0.15
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1CN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: TZAOOVVJBARAQB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 417.53, ALogP 5.92, HBA 2, HBD 2, PSA 44.37, QED 0.52
Compound (SMILES): O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCOCC1
InChIKey: ZOLMNZVRDNSSAX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 479.28, ALogP 2.2, HBA 8, HBD 2, PSA 126.75, QED 0.59
Compound (SMILES): CC(C)CCNC(=O)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: TZZAKFIUSWUKPG-VIHQBZHPSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 484.68, ALogP 1.73, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccccc3N(CC(=O)OC(C)(C)C)C2=O)c1
InChIKey: CLMCTKVZMVJCQP-JWQCQUIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 499.61, ALogP 5.4, HBA 4, HBD 2, PSA 87.74, QED 0.46
Compound (SMILES): N#Cc1ccccc1OCCc1c[nH]cn1
InChIKey: PKNKJAOFQPUEEO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 213.24, ALogP 1.9, HBA 3, HBD 1, PSA 61.7, QED 0.84
Compound (SMILES): O=C(NCCN1CCCCC1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: XAWMVBRRSKLCED-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 603.25, ALogP 6.18, HBA 4, HBD 3, PSA 67.84, QED 0.23
Compound (SMILES): O=C(NCCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: XKODNICTPMTYQO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 564.17, ALogP 5.46, HBA 4, HBD 4, PSA 84.83, QED 0.21
Compound (SMILES): N#Cc1ccc(OCCc2c[nH]cn2)cc1
InChIKey: LFZDEVOHPXNIPR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 213.24, ALogP 1.9, HBA 3, HBD 1, PSA 61.7, QED 0.84
Compound (SMILES): CC(Cc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1)C(=O)O
InChIKey: BWEWSCNBSSRZNC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 422.52, ALogP 6.86, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): COc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccccc3N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: XNUGDRMOEPOBFR-JWQCQUIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 514.63, ALogP 4.67, HBA 4, HBD 3, PSA 99.77, QED 0.45
Compound (SMILES): O=C(Nc1cc(F)ccc1F)Nc1ccccc1CN1CCC(c2ccccc2)CC1
InChIKey: RCQSDHOSNSDSFS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 421.49, ALogP 5.99, HBA 2, HBD 2, PSA 44.37, QED 0.53
Compound (SMILES): Cc1ccc([C@H]2C[C@@H](NC(=O)Nc3cccc(Cl)c3)C(=O)N(CC(=O)NC(C)(C)C)c3cc(C)ccc32)cc1
InChIKey: SJDGAPPCMGPKLY-CLJLJLNGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 547.1, ALogP 5.93, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2C(C)C
InChIKey: JMFXHOKUYGTFJU-FGZHOGPDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 499.06, ALogP 5.23, HBA 3, HBD 3, PSA 90.54, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2Cc1ccccc1
InChIKey: JRJCWLXVVQJGDP-BKMJKUGQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 547.1, ALogP 5.82, HBA 3, HBD 3, PSA 90.54, QED 0.36
Compound (SMILES): O=C(O)/C=C/c1ccccc1-c1ccc(Cl)c(Cl)c1
InChIKey: ZREIGNXVVJUIGY-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 293.15, ALogP 4.76, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2C1CCCCC1
InChIKey: WSTOKXRJTCQBGW-JWQCQUIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 539.12, ALogP 6.15, HBA 3, HBD 3, PSA 90.54, QED 0.43
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: SHXKWDFUPJBYSD-PULAQXAZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): O=C(O)c1ccc(CCCc2ccccc2OCc2ccccc2)cc1
InChIKey: FHQODQOFYNUYNU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 346.43, ALogP 5.14, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)CN1C(=O)[C@@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](C2CCCCC2)c2ccccc21
InChIKey: TVNLSGMCRJXNND-RPWUZVMVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 525.09, ALogP 5.85, HBA 3, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): N#CN/C(=N\c1cccc(Oc2ccccc2)c1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: XKSJIETUBPNSHE-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 492.58, ALogP 4.91, HBA 6, HBD 4, PSA 114.59, QED 0.08
Compound (SMILES): Brc1ccc(OCCc2c[nH]cn2)cc1
InChIKey: BBXMDKJQTUCCJM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 267.13, ALogP 2.79, HBA 2, HBD 1, PSA 37.91, QED 0.92
Compound (SMILES): O=C(NC1CCC1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O
InChIKey: JELUGDNGORLMQT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 463.28, ALogP 3.01, HBA 7, HBD 3, PSA 126.31, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: KSPMUEPUBHARAV-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 573.67, ALogP -0.46, HBA 8, HBD 7, PSA 199.95, QED 0.14
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)Nc4ccccc4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: MPEFNICYZITKCK-DGZIGSSISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand
Measurement: Kd = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 806.91, ALogP 3.23, HBA 13, HBD 6, PSA 227.25, QED 0.13
Compound (SMILES): O=C(O)CNc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: SBHIZPSBNTTYFV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 415.51, ALogP 6.16, HBA 4, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): O=C(O)C1CC1c1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: DCYHRPUPJCRAGG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 426.54, ALogP 6.85, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): O=C(Nc1cc(F)ccc1F)Nc1ccccc1CN1CCC(C(=O)c2ccccc2)CC1
InChIKey: VSABHQVLBAWRRF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 449.5, ALogP 5.7, HBA 3, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1C(O)CN1CCC(Cc2ccccc2)CC1
InChIKey: MDINXBRCQYXZRD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.56, ALogP 5.32, HBA 3, HBD 3, PSA 64.6, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: MGYIJWWTPAFZPM-HRPSIEBRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y1 receptor on SK-N-MC human neuroblastoma cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 4239.69
Compound (SMILES): CCc1ccc(OCCc2c[nH]cn2)cc1
InChIKey: FWIRIRPBCDTRAF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 216.28, ALogP 2.59, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): Cc1ccc(OCCc2c[nH]cn2)cc1
InChIKey: KCOHBWWASREBDP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 202.26, ALogP 2.34, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): O=C(O)/C=C/c1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIKey: GRUALMGQQAUCDN-ISLYRVAYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 406.48, ALogP 6.7, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](C2CCCCC2)c2ccccc21
InChIKey: TVNLSGMCRJXNND-DNQXCXABSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 525.09, ALogP 5.85, HBA 3, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](c2cccc(Cl)c2)c2ccccc21
InChIKey: QWOAONQRBDJQTC-DNQXCXABSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 553.49, ALogP 5.97, HBA 3, HBD 3, PSA 90.54, QED 0.36
Compound (SMILES): O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1cc(F)ccc1F
InChIKey: ISVKGDHOGUJFME-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 604.14, ALogP 7.49, HBA 3, HBD 3, PSA 64.6, QED 0.18
Compound (SMILES): N#CN/C(=N\c1cccc2ccccc12)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: ZATHFADCCIHSFX-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 450.55, ALogP 4.27, HBA 5, HBD 4, PSA 105.36, QED 0.11
Compound (SMILES): CC(C)CCNC(=O)C(C)NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: MLRCOFFNFWUZQM-JQJXBVGUSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 510.72, ALogP 2.72, HBA 5, HBD 4, PSA 133.47, QED 0.24
Compound (SMILES): CC(C)CCNC(=O)C(C)NC(=O)CC[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: YLXNWTASFYBWMR-NFJKTXFASA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.74, ALogP 2.51, HBA 5, HBD 5, PSA 136.63, QED 0.2
Compound (SMILES): c1ccc(CC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: USWWVZJEOYCMQL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.4, ALogP 4.14, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): O=C(NCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: SBNGTUNIBSXQPH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 550.14, ALogP 5.07, HBA 4, HBD 4, PSA 84.83, QED 0.24
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1CN1CCC(C(=O)c2ccccc2)CC1
InChIKey: RGQULMBULIGJHL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 471.56, ALogP 4.83, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): O=C(Nc1cccc(CN2CCC(Cc3ccccc3)CC2)c1)Nc1ccc2[nH]ncc2c1
InChIKey: VHWQFOSMMBMAQY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 439.56, ALogP 5.66, HBA 3, HBD 3, PSA 73.05, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2c1ccccc1
InChIKey: JJAYAAFBSRHMID-JWQCQUIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 534.06, ALogP 6.05, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): N#CN/C(=N\c1ccc2c(c1)CCN2c1nc(-c2ccc(OC(F)(F)F)cc2)cs1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: DUHIBZQWPXSVSJ-YTTGMZPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 684.75, ALogP 6.83, HBA 9, HBD 4, PSA 130.72, QED 0.04
Compound (SMILES): CCCCCCCCc1csc(N2CCc3cc(N/C(=N/c4ccc(CCNC[C@H](O)c5cccnc5)cc4)NC#N)ccc32)n1
InChIKey: QFCITAMWSYJESW-UMSFTDKQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 636.87, ALogP 7.17, HBA 8, HBD 4, PSA 121.49, QED 0.03
Compound (SMILES): CC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](c2ccccc2)c2ccc(Cl)cc21
InChIKey: PIYVAPZSWIDNTQ-DNQXCXABSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 553.49, ALogP 5.97, HBA 3, HBD 3, PSA 90.54, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@@H](NC(=O)Nc1cccc(Cl)c1)C[C@H]2c1ccccc1
InChIKey: NACOKSRFWNZWTN-DQEYMECFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 533.07, ALogP 5.62, HBA 3, HBD 3, PSA 90.54, QED 0.4
Compound (SMILES): COc1ccc(OCCc2c[nH]cn2)cc1
InChIKey: CBRKRFXRWXWZGE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 218.26, ALogP 2.04, HBA 3, HBD 1, PSA 47.14, QED 0.83
Compound (SMILES): CC(C)C[C@@H](C(=O)NCCO)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VUGAWSMBDUQEPR-MNEFBYGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 479.58, ALogP -1.14, HBA 7, HBD 6, PSA 174.09, QED 0.21
Compound (SMILES): O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4C5CCC4CC4(CCCO4)C5)c3)c(Cl)c2)c(=O)[nH]1
InChIKey: JHJHCOACTCIKNP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 595.46, ALogP 3.59, HBA 9, HBD 2, PSA 143.82, QED 0.46
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: ZJMRSKLYKCUCRF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 457.57, ALogP 5.19, HBA 4, HBD 2, PSA 62.83, QED 0.51
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2ccccc2C1=O
InChIKey: AZLPDPYYQLWAOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding of [3H]N-methylscopolamine at porcine heart Muscarinic acetylcholine receptor M2 that inhibits the dissociation of [3H]NMS half maximally (pEC50diss) was reported
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 604.84, ALogP 5.34, HBA 4, HBD 0, PSA 74.76, QED 0.16
Compound (SMILES): O=C(NCCc1ccc(F)cc1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: HRTGCUFRXTWMCL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 445.58, ALogP 5.64, HBA 2, HBD 2, PSA 44.37, QED 0.47
Compound (SMILES): O=C(NCCc1ccc(F)cc1)Nc1ccccc1CN1CCN(Cc2ccccc2)CC1
InChIKey: MOMUBAOCDLVZRF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 446.57, ALogP 4.51, HBA 3, HBD 2, PSA 47.61, QED 0.54
Compound (SMILES): CC(C)(NC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: DVASHPOLPKOKGD-FQLXRVMXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 581.12, ALogP 6.45, HBA 3, HBD 3, PSA 90.54, QED 0.23
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCF)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: FJQZNSRAELHXBT-HSHPMGMFSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 591.68, ALogP 2.32, HBA 9, HBD 4, PSA 166.28, QED 0.27
Compound (SMILES): CCC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](c2ccccc2)c2ccccc21
InChIKey: UWZVTINXEBCDPO-JWQCQUIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 533.07, ALogP 5.7, HBA 3, HBD 3, PSA 90.54, QED 0.36
Compound (SMILES): c1ccc2c(OCCc3c[nH]cn3)cccc2c1
InChIKey: ZHROCCFQLIDXHR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 238.29, ALogP 3.18, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): Cc1cccc2c1N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2c1ccccc1
InChIKey: JHFTVYNYYKDISE-JWQCQUIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 533.07, ALogP 5.62, HBA 3, HBD 3, PSA 90.54, QED 0.4
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: YAOANSFSWFZPPC-UUDCSCGESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 605.74, ALogP 4.84, HBA 9, HBD 3, PSA 124.96, QED 0.19
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: VLOYTQPFWGGMKU-KDJFERLWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 591.71, ALogP 4.45, HBA 9, HBD 3, PSA 124.96, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](c2ccccc2)c2cc(Cl)ccc21
InChIKey: ALPLVUYDOOIUAE-ISKFKSNPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 553.49, ALogP 5.97, HBA 3, HBD 3, PSA 90.54, QED 0.36
Compound (SMILES): CCCCCCCCc1csc(N2CCc3cc(N/C(S)=N/c4ccc(CCNC[C@H](O)c5cccnc5)cc4)ccc32)n1
InChIKey: ZCBPJVOMBQECAQ-XIFFEERXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 628.91, ALogP 8.03, HBA 7, HBD 4, PSA 85.67, QED 0.04
Compound (SMILES): N#CN/C(=N\c1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(C(N)=O)c1
InChIKey: UPWFWUGEOVNJIM-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.51, ALogP 2.22, HBA 6, HBD 5, PSA 148.45, QED 0.11
Compound (SMILES): Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: GUAVICDUHINOJD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 0.3631 nM (pChEMBL 9.4399995803833)
Descriptors: MW 492.94, ALogP 2.56, HBA 8, HBD 2, PSA 134.59, QED 0.56
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCN(C(=O)c3ccccc3)CC2)Cc2ccc(Cl)cc2)CC1
InChIKey: AMRXDMFAGJZGHN-HKBQPEDESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 706.31, ALogP 4.4, HBA 6, HBD 0, PSA 101.55, QED 0.29
Compound (SMILES): CC(C)(C)CC(=O)N1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: OSIKZXMAWQMSAN-LJAQVGFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 700.35, ALogP 4.52, HBA 6, HBD 0, PSA 101.55, QED 0.34
Compound (SMILES): Clc1cc(Cl)cc(OCCc2c[nH]cn2)c1
InChIKey: UYQLAIHGDVFNPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 257.12, ALogP 3.34, HBA 2, HBD 1, PSA 37.91, QED 0.91