lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1cccc(OCc2noc(-c3ccccc3F)n2)c1)C1CCN(C2CC(C)C(C)C2)C1
InChIKey: SORMGDAGOZUFDS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human GlyT2 expressed in HEK293 cells
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 492.64, ALogP 5.79, HBA 6, HBD 0, PSA 54.63, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1cccc2oc(=O)[nH]c12
InChIKey: GMNRUGDDEJATLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 assessed as inhibition of Ca2+ efflux by FLIPR
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 333.14, ALogP 3.14, HBA 3, HBD 2, PSA 75.1, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)c2cccc3oc(=O)[nH]c23)c1
InChIKey: ABQZRCMHCPNASC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 assessed as inhibition of Ca2+ efflux by FLIPR
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 268.27, ALogP 2.68, HBA 3, HBD 2, PSA 75.1, QED 0.75
Compound (SMILES): Ic1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: BHMLFPOTZYRDKA-IRXDYDNUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain membranes
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 395.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): COc1ccccc1OC(c1cccc(I)c1)C1CNCCO1
InChIKey: MGRHQJGGNQRJSA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR from DAT in rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.27, ALogP 3.41, HBA 4, HBD 1, PSA 39.72, QED 0.75
Compound (SMILES): Cc1ccccc1OC(c1cccc(I)c1)C1CNCCO1
InChIKey: GUJGIDDFMFZKIV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR from DAT in rat brain membranes
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 409.27, ALogP 3.71, HBA 3, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): CCOc1ccccc1OC(c1cccc(I)c1)C1CNCCO1
InChIKey: HSWOQTIYXJOYJD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR from DAT in rat brain membranes
Measurement: Ki = 3139 nM (pChEMBL 5.5)
Descriptors: MW 439.29, ALogP 3.8, HBA 4, HBD 1, PSA 39.72, QED 0.7
Compound (SMILES): FC(F)(F)c1ccccc1OC(c1cccc(I)c1)C1CNCCO1
InChIKey: SQWQWSORIRRKHB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR from DAT in rat brain membranes
Measurement: Ki = 1871 nM (pChEMBL 5.730000019073486)
Descriptors: MW 463.24, ALogP 4.42, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccccc1COC(c1cccc(I)c1)C1CNCCO1
InChIKey: UHXNRRQHOOUQNZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR from DAT in rat brain membranes
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 454.26, ALogP 3.45, HBA 5, HBD 1, PSA 73.63, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)c2cccc3oc(=O)[nH]c23)n1
InChIKey: BHEYXHBTVHTOAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 assessed as inhibition of Ca2+ efflux by FLIPR
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 269.26, ALogP 2.08, HBA 4, HBD 2, PSA 87.99, QED 0.75
Compound (SMILES): COc1ccccc1COC(c1cccc(I)c1)C1CNCCO1
InChIKey: ROIAVNVAPGZKLU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR from DAT in rat brain membranes
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 439.29, ALogP 3.55, HBA 4, HBD 1, PSA 39.72, QED 0.7
Compound (SMILES): Cc1ccccc1OC(c1ccc(I)s1)C1CNCCO1
InChIKey: JUSXNKNTQUSUJZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR from DAT in rat brain membranes
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 415.3, ALogP 3.77, HBA 4, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): COc1ccccc1OC(c1ccc(I)s1)C1CNCCO1
InChIKey: TUMPGFWCYJFORL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR from DAT in rat brain membranes
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.3, ALogP 3.47, HBA 5, HBD 1, PSA 39.72, QED 0.74
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: TVYDDDOENZEUAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells
Measurement: EC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 500.71, ALogP 5.11, HBA 5, HBD 3, PSA 79.82, QED 0.33
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(I)c1O
InChIKey: GYJZIUBHPYGBAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 626.6, ALogP 5.72, HBA 5, HBD 3, PSA 79.82, QED 0.19
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(Br)cc1O
InChIKey: NDSRMXCGPBRPGD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 579.6, ALogP 5.87, HBA 5, HBD 3, PSA 79.82, QED 0.25
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(I)cc1O
InChIKey: IRGFZKSEGSUWLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 626.6, ALogP 5.72, HBA 5, HBD 3, PSA 79.82, QED 0.19
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1O
InChIKey: KDYVIORLSJSMTG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells
Measurement: EC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 472.65, ALogP 4.43, HBA 5, HBD 3, PSA 79.82, QED 0.37
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc(I)c1O
InChIKey: MURCRXUGUQKGCR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 598.55, ALogP 5.03, HBA 5, HBD 3, PSA 79.82, QED 0.21
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)c(I)cc1O
InChIKey: DHQWXRPVAHNTBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 598.55, ALogP 5.03, HBA 5, HBD 3, PSA 79.82, QED 0.21
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C(C)(C)C)cc2)COC(=O)C(C)(C)C)ccc1O
InChIKey: APIDLQZBNRPVKZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as maximal calcium uptake
Measurement: EC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 500.71, ALogP 5.25, HBA 5, HBD 3, PSA 79.82, QED 0.32
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C(C)(C)C)cc2)COC(=O)C(C)(C)C)cc(I)c1O
InChIKey: GYFGVOFZCMUPMZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 626.6, ALogP 5.86, HBA 5, HBD 3, PSA 79.82, QED 0.18
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C(C)(C)C)cc2)COC(=O)C(C)(C)C)c(Cl)cc1O
InChIKey: YPOZWWOEANBZDG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 535.15, ALogP 5.91, HBA 5, HBD 3, PSA 79.82, QED 0.27
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C(C)(C)C)cc2)COC(=O)C(C)(C)C)c(Br)cc1O
InChIKey: PATXREAMSPUPRT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 579.6, ALogP 6.02, HBA 5, HBD 3, PSA 79.82, QED 0.25
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C(C)(C)C)cc2)COC(=O)C(C)(C)C)c(I)cc1O
InChIKey: MIOYBJCLFMEWFB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 626.6, ALogP 5.86, HBA 5, HBD 3, PSA 79.82, QED 0.18
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C)c(C)c2)COC(=O)C(C)(C)C)ccc1O
InChIKey: OZIVKTYPDVHLIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as maximal calcium uptake
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 472.65, ALogP 4.57, HBA 5, HBD 3, PSA 79.82, QED 0.36
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C)c(C)c2)COC(=O)C(C)(C)C)cc(I)c1O
InChIKey: PPVRBYRABRHCHT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 598.55, ALogP 5.18, HBA 5, HBD 3, PSA 79.82, QED 0.21
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C)c(C)c2)COC(=O)C(C)(C)C)c(I)cc1O
InChIKey: QXNKOLOTOGYRTD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 598.55, ALogP 5.18, HBA 5, HBD 3, PSA 79.82, QED 0.21
Compound (SMILES): COc1cc(CNC(=S)NC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: CPOXKNQPVSRCMK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as maximal calcium uptake
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 486.68, ALogP 4.86, HBA 5, HBD 3, PSA 79.82, QED 0.36
Compound (SMILES): COc1cc(CNC(=S)NC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(Cl)c1O
InChIKey: SRQJMFAOLIYUHY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as maximal calcium uptake
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 521.12, ALogP 5.52, HBA 5, HBD 3, PSA 79.82, QED 0.31
Compound (SMILES): COc1cc(CNC(=S)NC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(I)c1O
InChIKey: FGGWJKJSKSBPIX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 612.57, ALogP 5.47, HBA 5, HBD 3, PSA 79.82, QED 0.21
Compound (SMILES): COc1cc(CNC(=S)NC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(I)cc1O
InChIKey: SFFSOTYJSAGGPC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 612.57, ALogP 5.47, HBA 5, HBD 3, PSA 79.82, QED 0.21
Compound (SMILES): COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: MRDJEHJOSCNEAJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as maximal calcium uptake
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 358.51, ALogP 3.86, HBA 3, HBD 3, PSA 53.52, QED 0.71
Compound (SMILES): COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)cc(Br)c1O
InChIKey: WWGOQQDXKPUFNS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 437.4, ALogP 4.63, HBA 3, HBD 3, PSA 53.52, QED 0.6
Compound (SMILES): COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)cc(I)c1O
InChIKey: RKOYYGHRKMDWAJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 484.4, ALogP 4.47, HBA 3, HBD 3, PSA 53.52, QED 0.43
Compound (SMILES): Ic1ccccc1OC(c1ccccc1)C1CNCCO1
InChIKey: BHMLFPOTZYRDKA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR from DAT in rat brain membranes
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 395.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)c(Br)cc1O
InChIKey: MBYKQGZGQVBHMQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 437.4, ALogP 4.63, HBA 3, HBD 3, PSA 53.52, QED 0.6
Compound (SMILES): COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)c(I)cc1O
InChIKey: VNJGKVOWTSYDAX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 484.4, ALogP 4.47, HBA 3, HBD 3, PSA 53.52, QED 0.43
Compound (SMILES): CN(C)c1cc2cc(n1)CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2
InChIKey: HCTDQRULARFYTB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human recombinant PKCbeta2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 529.64, ALogP 5.2, HBA 6, HBD 1, PSA 72.16, QED 0.3
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1cc(nc(N3CCCC3)c1)CCCn1cc2c2ccccc21
InChIKey: LXUXFJHDJVXMGK-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human recombinant PKCbeta2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 555.68, ALogP 5.74, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1ccc(c(N3CCCC3)n1)CCCn1cc2c2ccccc21
InChIKey: YFLNNYYLWMIKLH-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human recombinant PKCbeta2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 555.68, ALogP 5.74, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CC(C)(Oc1ccccc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: GIFJUNAMCWBYRP-ZCHFLCOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 357.45, ALogP 3.24, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CC(C)(Oc1ccccc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: WLCAEXHUFPSPGJ-ZCHFLCOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 356.47, ALogP 2.64, HBA 3, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: UIIZCFCYQSHWAX-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 391.9, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: CBUFQCLXNNQQNG-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 391.9, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: QILGSQJABZWEBZ-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 391.9, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: DMVIIJMQXBNBLF-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 390.91, ALogP 3.29, HBA 3, HBD 2, PSA 81.42, QED 0.81
Compound (SMILES): COc1ccc(OC(C)(C)C(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)cc1
InChIKey: MNVKIDPRYUGTTG-SMGMVZIQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 386.49, ALogP 2.65, HBA 4, HBD 2, PSA 90.65, QED 0.79
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(C(=O)O)cc1)(C3)C2
InChIKey: DCBFGNRLHATVPF-CGNBIZHPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 525.05, ALogP 4.82, HBA 4, HBD 3, PSA 104.73, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(C(=O)NS(C)(=O)=O)cc1)(C3)C2
InChIKey: FWQHBEAXEAYWHI-OMBHASPYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 602.15, ALogP 3.81, HBA 6, HBD 3, PSA 130.67, QED 0.4
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(-c4nnn[nH]4)cc1)(C3)C2
InChIKey: KGIDONLAXKMIKG-CGNBIZHPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 549.08, ALogP 4.31, HBA 6, HBD 3, PSA 121.89, QED 0.39
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(S(N)(=O)=O)cc1)(C3)C2
InChIKey: AGDRECLEKQYTNN-RWLLMLSVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.12, ALogP 3.77, HBA 5, HBD 3, PSA 127.59, QED 0.45
Compound (SMILES): COc1ccc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2c1
InChIKey: NMTKJEZOWHRAQY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of adenosine A1 receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 393.45, ALogP 2.23, HBA 7, HBD 1, PSA 94.8, QED 0.56
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1cncs1)(C3)C2
InChIKey: IZDUDJSLGJQVDK-DBZHFTGUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 488.05, ALogP 4.58, HBA 5, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccncc1)(C3)C2
InChIKey: ACTSGYPIYRZKBB-FABQGSKSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 482.02, ALogP 4.52, HBA 4, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCC(N)=O)(C3)C2
InChIKey: XFHOFUPMDXTOPP-JWAOMMGVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.96, ALogP 2.41, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): CNC(=O)NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: RJTGWEXIFPHKQR-LAUHKBAVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.96, ALogP 3.26, HBA 4, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](CO)(C3)C2
InChIKey: SPQSNGFEASBQGI-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.91, ALogP 3.8, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](COCC(=O)O)(C3)C2
InChIKey: ONHLADOANHWPPY-LQBDUSRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.95, ALogP 3.91, HBA 4, HBD 2, PSA 84.86, QED 0.65
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: MXANJRGHSFELEJ-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 388.42, ALogP 2.83, HBA 7, HBD 3, PSA 121.13, QED 0.39
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](c1nnn[nH]1)(C3)C2
InChIKey: SDLVFSDWSGBQTI-NXTHNAPESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 433.92, ALogP 3.41, HBA 5, HBD 2, PSA 92.79, QED 0.75
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NS(C)(=O)=O)(C3)C2
InChIKey: DFKJAMPFYWCPQV-SMGMVZIQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 469, ALogP 2.88, HBA 5, HBD 2, PSA 101.57, QED 0.67
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)CC(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: UTOUNDHZJFIVPK-QGZVFWFLSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.42, ALogP 3.72, HBA 6, HBD 2, PSA 100.9, QED 0.45
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NS(=O)(=O)c1ccccc1)(C3)C2
InChIKey: RVQIYGBGKYIPDF-DXUGYFQJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by SPA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 531.07, ALogP 4.31, HBA 5, HBD 2, PSA 101.57, QED 0.56
Compound (SMILES): O=C(NCCc1ccccc1)c1cnc2ccccc2n1
InChIKey: VCRCXANKNYQHIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 277.33, ALogP 2.6, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(CCCN1CCN2CC3C(CC2C1)c1ccccc1N3CCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: TXPXVUNBDQGBPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain
Measurement: Ki = 9.354 nM (pChEMBL 8.029999732971191)
Descriptors: MW 557.69, ALogP 5.95, HBA 5, HBD 0, PSA 43.86, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C
InChIKey: QNFXKJAKLTZBHJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.84, ALogP 3.92, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1ccccc1F)N1CCC(Cc2ccccc2)CC1
InChIKey: LEVTWCPGXIVKEH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.37, ALogP 3.92, HBA 1, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
InChIKey: PPHQNKPUIYRVIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 0.89, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: HIPNBMYIYWLTBM-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 0.9, HBA 8, HBD 0, PSA 74.29, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(C)c1=O
InChIKey: DDBFFDSEFYGLOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 355.4, ALogP 0.59, HBA 8, HBD 1, PSA 85.29, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(Cl)cc2)n(C)c1=O
InChIKey: GUWZKQIAKKOUNB-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at Prolink1-tagged human GPR55 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 1.54, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1OC
InChIKey: NVPCMICHUTXKJC-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 0.9, HBA 9, HBD 0, PSA 83.52, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccn2)n(C)c1=O
InChIKey: UXZFQZHWBQFCKH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 340.39, ALogP 0.28, HBA 8, HBD 0, PSA 77.95, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2c[nH]c3ccccc23)n(C)c1=O
InChIKey: PUJKERUFRDZALE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.44, ALogP 1.37, HBA 7, HBD 1, PSA 80.85, QED 0.58
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(CCC)c1=O
InChIKey: HXBXPNDMSXEMNX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 395.51, ALogP 2.63, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(CCC)c1=O
InChIKey: XNZMSMFNSWONLB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 455.56, ALogP 2.65, HBA 9, HBD 0, PSA 83.52, QED 0.49
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2c[nH]c3ccccc23)n(CCC)c1=O
InChIKey: IYJWEWDJSIZCDN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 3.11, HBA 7, HBD 1, PSA 80.85, QED 0.48
Compound (SMILES): Cc1cc(OCC#CCN(C)C)no1.O=C(O)/C=C/C(=O)O
InChIKey: AJENPBREDFYWBC-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 3796 nM (pChEMBL 5.420000076293945)
Descriptors: MW 194.23, ALogP 0.93, HBA 4, HBD 0, PSA 38.5, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOc2ccc(Cl)cc2)n(C)c1=O
InChIKey: PFBOTKATPZUABQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 389.84, ALogP 1.38, HBA 8, HBD 0, PSA 74.29, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: JLBYLAASMLPWNM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.29, ALogP 2.03, HBA 8, HBD 0, PSA 74.29, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(OCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: YJFVQWXUBPEJNU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 412.45, ALogP 0.68, HBA 9, HBD 1, PSA 103.39, QED 0.66
Compound (SMILES): Cc1ccc(OCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: ZTHAKNQILNEWTE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.43, ALogP 1.03, HBA 8, HBD 0, PSA 74.29, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOCc2ccccc2)n(C)c1=O
InChIKey: MQIHJBCYRAVBJC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.43, ALogP 0.86, HBA 8, HBD 0, PSA 74.29, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOCc2ccc(F)cc2)n(C)c1=O
InChIKey: RZFDPPLQOOVIRV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.42, ALogP 1, HBA 8, HBD 0, PSA 74.29, QED 0.61
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOC/C=C/c2ccccc2)n(C)c1=O
InChIKey: FBPYBNMJYHEBKM-UXBLZVDNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 1.37, HBA 8, HBD 0, PSA 74.29, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCNCc2ccccc2)n(C)c1=O
InChIKey: NMGAXSONNKMDIR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 0.43, HBA 8, HBD 1, PSA 77.09, QED 0.66
Compound (SMILES): Cc1cc(OCC#CC[N+](C)(C)C)no1.[I-]
InChIKey: UQZAVYSUPBKOKC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 209.27, ALogP 1.07, HBA 3, HBD 0, PSA 35.26, QED 0.55
Compound (SMILES): Cc1cc(OCC#CCN2CCCC2)no1.O=C(O)/C=C/C(=O)O
InChIKey: RUASWYGQBYYHFE-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 220.27, ALogP 1.46, HBA 4, HBD 0, PSA 38.5, QED 0.72
Compound (SMILES): Cc1cc(OCC#CC[N+]2(C)CCCC2)no1.[I-]
InChIKey: GLWSGDKTCKSDDJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 2041 nM (pChEMBL 5.690000057220459)
Descriptors: MW 235.31, ALogP 1.61, HBA 3, HBD 0, PSA 35.26, QED 0.59
Compound (SMILES): C(#CCN1CCCC1)COc1cc(-c2ccccc2)on1.O=C(O)/C=C/C(=O)O
InChIKey: LDQWDYOIYCCVMX-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 4013 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.34, ALogP 2.82, HBA 4, HBD 0, PSA 38.5, QED 0.81
Compound (SMILES): C[N+]1(CC#CCOc2cc(-c3ccccc3)on2)CCCC1.[I-]
InChIKey: HMOWQFSYVPAWFE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 297.38, ALogP 2.96, HBA 3, HBD 0, PSA 35.26, QED 0.64
Compound (SMILES): C[N+]12CCC(CC1)/C(=N/OCC#CCOc1ccon1)C2.[I-]
InChIKey: SHNGDBDNFQNEDJ-BACBYAOASA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.34, ALogP 1.3, HBA 5, HBD 0, PSA 56.85, QED 0.36
Compound (SMILES): O=C(O)C(=O)O.O=C1CCON1CC#CCN1CCCCC1
InChIKey: SPJDCNFZODNKEM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 222.29, ALogP 0.64, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): C(#CCN1CCCCC1)COC1=NOCC1.O=C(O)C(=O)O
InChIKey: PBFSACOMFMTPRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 222.29, ALogP 1.23, HBA 4, HBD 0, PSA 34.06, QED 0.66
Compound (SMILES): C[N+]1(CC#CCOC2=NOCC2)CCCCC1.[I-]
InChIKey: VFCQKOHYXBHEEJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 237.32, ALogP 1.37, HBA 3, HBD 0, PSA 30.82, QED 0.54
Compound (SMILES): C[N+]1(CC#CCOC2=NOCC2)CCc2ccccc21.[I-]
InChIKey: UELJWCNXSZHJHU-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 5539 nM (pChEMBL 5.260000228881836)
Descriptors: MW 271.34, ALogP 1.93, HBA 3, HBD 0, PSA 30.82, QED 0.61
Compound (SMILES): Oc1cccc2ccc(SSc3ccc4cccc(O)c4n3)nc12
InChIKey: XHJJWLOYIZUQTP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.44, ALogP 4.99, HBA 6, HBD 2, PSA 66.24, QED 0.51
Compound (SMILES): C[N+]1(CC#CCOC2=NOCC2)CCc2ccccc2C1.[I-]
InChIKey: JWMOCQPZPIJACF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 285.37, ALogP 1.94, HBA 3, HBD 0, PSA 30.82, QED 0.61
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: KRKHKSLETVBBMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 692.95, ALogP 7.06, HBA 8, HBD 0, PSA 49.88, QED 0.1
Compound (SMILES): Oc1ccc2oc3c(c2c1)CCCC3
InChIKey: DLFLWVYSSLYVBK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 188.23, ALogP 3.02, HBA 2, HBD 1, PSA 33.37, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIKey: BVWZRKIGXVLBJV-MDWZMJQESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.29, ALogP 2.42, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): CCCCCCCCCCC#CC(O)c1ccccc1-c1ccc(Sc2ccc(OCCCC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: CBESXHGMGSPONS-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cell membrane by FLIPR assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 608.87, ALogP 9.5, HBA 5, HBD 2, PSA 83.83, QED 0.09
Compound (SMILES): CCCCOc1ccc(Sc2ccc(-c3ccccc3C(O)C#CCOCCCCCCCO)cc2S(=O)(=O)[O-])cc1.[Na+]
InChIKey: IHSPTYZLTBSZKL-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cell membrane by FLIPR assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 612.81, ALogP 6.93, HBA 7, HBD 3, PSA 113.29, QED 0.09
Compound (SMILES): O=C1C=C(O)C(=O)c2ccccc21
InChIKey: CSFWPUWCSPOLJW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated for 10 mins followed by ATP induction measured after 25 mins by fluorescence assay
Measurement: IC50 = 75480 nM (pChEMBL 4.119999885559082)
Descriptors: MW 174.15, ALogP 1.51, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cc(/C=C/Br)c(=O)[nH]c2=O)cc1
InChIKey: XXABSLKSVNSKNR-LRHXJELHSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibition of VZV TK assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 497.3, ALogP 0.32, HBA 9, HBD 3, PSA 140.08, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: MAYNZVIQOHKUQO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: DBKCMQYLIZAYNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): COCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: NNONZLUPBQRBKD-FSKYWUMTSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV1 TK assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 421.2, ALogP -1.29, HBA 9, HBD 3, PSA 140.08, QED 0.48
Compound (SMILES): COc1ccccc1CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: IREYKMZFYCQRKW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 355.4, ALogP 0.85, HBA 8, HBD 0, PSA 74.29, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccn2)n(C)c1=O
InChIKey: FZGODJPYPBVXQC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human adenosine A3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 0.24, HBA 8, HBD 0, PSA 77.95, QED 0.67
Compound (SMILES): CCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: UJLLAVMKZANACG-PWRIRTTLSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human fibroblast mitochondrial TK2 using dCyd substrate
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 503.39, ALogP 2.21, HBA 8, HBD 3, PSA 130.85, QED 0.29
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2)n(CCC)c1=O
InChIKey: VHIPJTUQTHEVRF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human adenosine A3 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.93, ALogP 3.24, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3Cc2cccc(Cl)c2)n(CCC)c1=O
InChIKey: MNOOMMKUCVOVCR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human adenosine A3 receptor
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.93, ALogP 3.24, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(CNC(=O)NC3CCN(Cc4ccc(C)cc4)CC3)cc2)cc1
InChIKey: HTDUIVZICSSZOP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 443.59, ALogP 5.13, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc(CNC(=O)NC2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: JACCGHBBUQQZDC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.59, ALogP 5.13, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)NCc3ccc(-c4cccc(C#N)c4)cc3)CC2)cc1
InChIKey: HZRGVZMMYQNHJY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.58, ALogP 5, HBA 3, HBD 2, PSA 68.16, QED 0.57
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)NCc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: KDDKDAQXAZDDHK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.57, ALogP 5.13, HBA 2, HBD 2, PSA 44.37, QED 0.59