lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: XDUYFOWMTMCCEI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.38, ALogP 1.28, HBA 5, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIKey: XKXPMSXRABANAG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human D4.2 receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 440.45, ALogP 3.3, HBA 7, HBD 1, PSA 74.24, QED 0.57
Compound (SMILES): CN1CCN(C2=Nc3cc(OS(C)(=O)=O)ccc3Nc3ccccc32)CC1
InChIKey: CCMSWCPOSSFEQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor from rat frontal cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 386.48, ALogP 2.41, HBA 7, HBD 1, PSA 74.24, QED 0.8
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCNC(N)=O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QKUJLDUSHLWKBM-JUIILJOSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1544.82
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: XIXSIVOZTMCYOE-JQTYVFQESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1670.72
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCNC(N)=O)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QKUJLDUSHLWKBM-KVMFXWMESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1544.82
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: UKGIKHPFMXOGRF-MGRIXDKQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1648.97
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: SYHQUPOPQRNSKD-SQQREMNGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1485.8
Compound (SMILES): C=C1C[C@]2(CC[C@H](N3CCCC3)[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)C2)OC1=O
InChIKey: AIGXNGMYDUNNBN-JTAQYXEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta from guinea pig brain membranes using [3H]DADLE as radioligand
Measurement: Ki = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 451.39, ALogP 4.25, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): CN1CCN(C2=Nc3cc(OS(=O)(=O)C(F)(F)F)ccc3Nc3ccccc32)CC1
InChIKey: RDPIPNDQCUEYHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor from rat brain
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 440.45, ALogP 3.3, HBA 7, HBD 1, PSA 74.24, QED 0.57
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(OS(C)(=O)=O)cc32)CC1
InChIKey: OUTHAVMRGGWPSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor from rat frontal cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 386.48, ALogP 2.41, HBA 7, HBD 1, PSA 74.24, QED 0.8
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: PLZWYQYDWCXHTF-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 250.3, ALogP 2.5, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QLVKKYGVIQGKCF-SEYGNWCUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1692
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: CNVFMWCHKTZLEJ-HATJLPCXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1660
Compound (SMILES): CCCCS(=O)(=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)C(C)C
InChIKey: IFLIQLQVUMXNFU-IAPPQJPRSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for the binding affinity against Endothelin B receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 596.75, ALogP 4.03, HBA 7, HBD 2, PSA 138.68, QED 0.3
Compound (SMILES): C/C(=N\N=C(/N)S)c1ccccc1
InChIKey: JMULZUQMMLAALR-YRNVUSSQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells using L-DOPA as substrate preincubated for 72 hrs followed by substrate addition and measured after 30 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 193.28, ALogP 1.66, HBA 2, HBD 2, PSA 50.74, QED 0.32
Compound (SMILES): CSc1cc(F)ccc1NCC1=NCCN1
InChIKey: XBBHVMXFPPVGMX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): S=C(NCCCCc1c[nH]cn1)NCCc1ccccc1
InChIKey: ZVPRDOQMMNUWPN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.45, ALogP 2.44, HBA 2, HBD 3, PSA 52.74, QED 0.52
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccccc3C2)CC1)c1ccc(F)cc1
InChIKey: WIVGCTVBLDUZMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 408.52, ALogP 3.85, HBA 4, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): CC(C)/N=C(\S)NCCCCc1c[nH]cn1
InChIKey: BAFIAMAZLRISIH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 240.38, ALogP 2.02, HBA 2, HBD 3, PSA 53.07, QED 0.31
Compound (SMILES): CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(N(C)CC(=O)O)c2F)c1
InChIKey: NPNSVNGQJGRSNR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibitory activity against bovine trypsin
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 526.5, ALogP 3.15, HBA 9, HBD 4, PSA 157.59, QED 0.24
Compound (SMILES): O=C1Nc2ccccc2Nc2ncccc21
InChIKey: SFRAVXBSPHJEBZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 211.22, ALogP 2.39, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1ccc(F)c([C@@H](O)CN)c1
InChIKey: XYLJNMCMDOOJRW-VIFPVBQESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 248.28, ALogP 0.19, HBA 4, HBD 3, PSA 92.42, QED 0.71
Compound (SMILES): S=C(NCCCCc1c[nH]cn1)NCc1ccccc1
InChIKey: JXZWOXSMGANMAP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 288.42, ALogP 2.4, HBA 2, HBD 3, PSA 52.74, QED 0.54
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)CCC)CC2)CC1
InChIKey: LNNRXCJKYSSUPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against Muscarinic acetylcholine receptor M3 expressed in CHO-K1 cells
Measurement: Ki = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 510.7, ALogP 5.04, HBA 5, HBD 0, PSA 66.92, QED 0.5
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCNCC2)CC1
InChIKey: XOZKVVSXDCLNPX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against Muscarinic acetylcholine receptor M3 expressed in CHO-K1 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 440.61, ALogP 4.01, HBA 5, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Sc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIKey: PZIGTEKDSRHYIT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.5, ALogP 3.71, HBA 7, HBD 0, PSA 62.21, QED 0.51
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIKey: DQNCRNVCBHYBQP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 441.43, ALogP 3.35, HBA 7, HBD 0, PSA 71.44, QED 0.53
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3cn(Cc4ccccc4)cn3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QBOVZTAVZZMGSC-JTLXUBPGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1526.85
Compound (SMILES): CS(=O)(=O)c1cc(F)ccc1NCC1=NCCN1
InChIKey: DLSVKFMVCHCZLY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(S(=O)(=O)CCC)CC2)CC1
InChIKey: PVJYTQKTDNFHQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against Muscarinic acetylcholine receptor M3 expressed in CHO-K1 cells
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 546.76, ALogP 4.46, HBA 6, HBD 0, PSA 83.99, QED 0.46
Compound (SMILES): C=C1C[C@@]2(CC[C@H](N3CCCC3)[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)C2)OC1=O
InChIKey: AIGXNGMYDUNNBN-SXWKCWPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta from guinea pig brain membranes using [3H]DADLE as radioligand
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 451.39, ALogP 4.25, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): CN1CCN(C2=Nc3cc(O)ccc3Nc3ccccc32)CC1
InChIKey: JLYQCLIQUFEFFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor from rat brain
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 308.38, ALogP 2.77, HBA 5, HBD 2, PSA 51.1, QED 0.73
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: GQMQZXHAMCLBEK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 341.37, ALogP 4.37, HBA 6, HBD 1, PSA 94.62, QED 0.76
Compound (SMILES): Brc1c(NC2=N[C@@H]3CCCC[C@@H]3N2)ccc2nccnc12
InChIKey: MIYQUCZRQJRHHG-AOOOYVTPSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for human Alpha-2C adrenergic receptor from cultured LM(tk-) cells using [3H]- prazosin
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 346.23, ALogP 3.07, HBA 5, HBD 2, PSA 62.2, QED 0.83
Compound (SMILES): CC/N=C(\S)NCCCCc1c[nH]cn1
InChIKey: MCHABOYVLKVMMV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 226.35, ALogP 1.63, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Tested for 5-hydroxytryptamine 1D like receptor-mediated vascular effect in rabbit saphenous vein (RSV)
Measurement: EC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): Cc1cnc2c(Br)c(NC3=NCCN3)ccc2n1
InChIKey: ICROYPJYNVAMQF-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity for human Alpha-2B adrenergic receptor from cultured Y-1 cells using [3H]rauwolscine
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 306.17, ALogP 2.07, HBA 5, HBD 2, PSA 62.2, QED 0.85
Compound (SMILES): CCC/N=C(\S)NCCCCCc1c[nH]cn1
InChIKey: NCIJRDQFAQQVHQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125 I]iodoaminopotentidine bound to membranes of CHO cells expressing human H2 receptors
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 254.4, ALogP 2.41, HBA 2, HBD 3, PSA 53.07, QED 0.29
Compound (SMILES): CC/N=C(\S)NCCCCCc1c[nH]cn1
InChIKey: QOODRBUSKHNWEJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125 I]iodoaminopotentidine bound to membranes of CHO cells expressing human H2 receptors
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 240.38, ALogP 2.02, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: RSDDHGSKLOSQFK-RVDMUPIBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.38, ALogP 4.86, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIKey: MTKHCEFATKQYMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.89, ALogP 3.95, HBA 7, HBD 1, PSA 74.24, QED 0.52
Compound (SMILES): CCC/N=C(\S)NCCCCc1c[nH]cn1
InChIKey: VDTPYXCCDUYBBO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 240.38, ALogP 2.02, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QLVKKYGVIQGKCF-NWRWCYCKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1692
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: MAMOBOJNXYJCKT-ZSUNJJMTSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1817.9
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(OS(C)(=O)=O)cc32)CC1
InChIKey: LUZGPEPGAGXEQF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Compound was tested in vitro for its binding affinity towards human Dopamine receptor D4.2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.46, ALogP 2.46, HBA 7, HBD 0, PSA 71.44, QED 0.74
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(Cl)cc2N)N=C(c2ccccc2)c2ccccc21
InChIKey: DBUXURPFXJQWFU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 418.88, ALogP 3.49, HBA 4, HBD 2, PSA 87.79, QED 0.64
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: DTIUHIDPXKIHMG-MNTGUQQXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30875
Assay: Tested for inhibition of radioligand binding to cloned somatostatin receptor mSSTR2b
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1000.19
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCC)CC2)CC1
InChIKey: JQPHWWSHVFGYHV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against Muscarinic acetylcholine receptor M3 expressed in CHO-K1 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 512.67, ALogP 4.87, HBA 6, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: FGWACVODRFNWJZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 403.87, ALogP 3.91, HBA 3, HBD 1, PSA 61.77, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccccc3C2)CC1
InChIKey: UMEYBQLIJXNFOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 350.46, ALogP 3.26, HBA 4, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1ccccc1N2
InChIKey: NXWRIBLQJIVCRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor from rat brain
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 322.41, ALogP 3.08, HBA 5, HBD 1, PSA 40.1, QED 0.88
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2ccccc21
InChIKey: JFVJCLYJXOVMSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 365.45, ALogP 4.17, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): NC(Cc1onc(O)c1Cl)C(=O)O
InChIKey: FDSXCQTXUSQQFH-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of [3H[AMPA from rat recombinant GluA3o expressed in sS9 cells
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 206.59, ALogP -0.01, HBA 5, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC(=O)c2ccccc2Cl)N=C(c2ccccc2F)c2ccccc21
InChIKey: ZECBJKKPSULHJR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 493.92, ALogP 3.98, HBA 5, HBD 1, PSA 88.07, QED 0.53
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC(=O)CC[C@@H]1N1CCCC1
InChIKey: PXDHKHOBECBLPH-ROUUACIJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta from guinea pig brain membranes using [3H]DADLE as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 383.32, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: VQFBJGSUDSOXIC-VTWHXDHHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1496.82
Compound (SMILES): CNCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: PTJNPXJBFCLNIN-ADLBEIHHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1468.77
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: VGYKXDYTMYGULH-VRMAIKPUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1454.74
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(O)cc32)CC1
InChIKey: KBSRARKSRVWNEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor from rat brain
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 308.38, ALogP 2.77, HBA 5, HBD 2, PSA 51.1, QED 0.73
Compound (SMILES): NC(Cc1onc(O)c1Br)C(=O)O
InChIKey: JRTOQOAGTSUNHA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Binding affinity of compound was determined against N-methyl-D-aspartate glutamate receptor, using radioligand [3H]- CGP-39653
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 251.04, ALogP 0.1, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)nc2c1
InChIKey: WLDWWFXJFODOTC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards Coagulation factor II
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 377.84, ALogP 4.12, HBA 4, HBD 5, PSA 124.8, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](C(=O)O)C(C)(C)SN=O
InChIKey: ZIIQCSMRQKCOCT-YFKPBYRVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.25, ALogP 0.77, HBA 5, HBD 2, PSA 95.83, QED 0.53
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC2(CC[C@@H]1N1CCCC1)OCCO2
InChIKey: XAQOJSHIURWQDN-OALUTQOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta from guinea pig brain membranes using [3H]DADLE as radioligand
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 427.37, ALogP 3.75, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc(O)cc2C1
InChIKey: BLYMJBIZMIGWFK-HNNXBMFYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSC[C@H](C(=O)O)NC1=O
InChIKey: UVIRGNNFCYBSOY-AVTGEJSLSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for inhibition of radioligand binding to cloned somatostatin receptor hSSTR4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 752.9, ALogP -0.95, HBA 10, HBD 10, PSA 270.86, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: LFOIRPWSTKRJFG-MNTGUQQXSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for inhibition of radioligand binding to cloned somatostatin receptor hSSTR4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1001.18
Compound (SMILES): COc1ccc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1N2
InChIKey: VTMVQXBSLJXPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor from rat brain
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.41, ALogP 3.08, HBA 5, HBD 1, PSA 40.1, QED 0.88
Compound (SMILES): CN1CCN(c2nc3ccccc3n3cnnc23)CC1
InChIKey: UUBLPRADOSQTNR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.32, ALogP 1.03, HBA 6, HBD 0, PSA 49.56, QED 0.66
Compound (SMILES): CS/C(S)=N/N=C(\C)c1ccccn1
InChIKey: IFRMECQLFGLWCS-YRNVUSSQSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.34, ALogP 2.45, HBA 4, HBD 1, PSA 37.61, QED 0.36
Compound (SMILES): CCCCC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5
InChIKey: UAIUAJRUOCAUGH-RFEFPYPTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for its binding affinity to CHO cells expressing cloned human Opioid receptor kappa 1 by displacing [3H]U-69593
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 540.71, ALogP 4.87, HBA 5, HBD 5, PSA 104.6, QED 0.21
Compound (SMILES): S=C(NCCCCCc1c[nH]cn1)NCCc1ccccc1
InChIKey: RNYUSTKTABQRQQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125 I]iodoaminopotentidine bound to membranes of CHO cells expressing human H2 receptors
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 316.47, ALogP 2.83, HBA 2, HBD 3, PSA 52.74, QED 0.49
Compound (SMILES): S=C(NCCCCCc1c[nH]cn1)NCc1ccccc1
InChIKey: QCWLBUKJAUNWKS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125 I]iodoaminopotentidine bound to membranes of CHO cells expressing human H2 receptors
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.45, ALogP 2.79, HBA 2, HBD 3, PSA 52.74, QED 0.52
Compound (SMILES): CC(C)/N=C(\S)NCCCCCc1c[nH]cn1
InChIKey: UAYXBBUWDZDWLR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125 I]iodoaminopotentidine bound to membranes of CHO cells expressing human H2 receptors
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 254.4, ALogP 2.41, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)NCCc1ccccc1
InChIKey: RFTNJWOYPLIOEB-NWANDNLSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B sialidase (neuraminidase)
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 347.37, ALogP -0.46, HBA 5, HBD 4, PSA 130.75, QED 0.55
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccccc3n2C)N=C(c2ccccc2)c2ccccc21
InChIKey: LORMCGPDRBOOEU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type B receptor in guinea pig brain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 422.49, ALogP 3.75, HBA 4, HBD 1, PSA 66.7, QED 0.55
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: NSEQNLMYAPFUCS-MOSVSYJFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1627.69
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: JDWHHFQLXIBCGA-GCZQCMBXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1169.44
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-OYJGHGMNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1079.32
Compound (SMILES): S=C(NCCCCCc1c[nH]cn1)Nc1ccccc1
InChIKey: HRUKGSUDZFJISC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125 I]iodoaminopotentidine bound to membranes of CHO cells expressing human H2 receptors
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.42, ALogP 3.11, HBA 2, HBD 3, PSA 52.74, QED 0.54
Compound (SMILES): S=C(NCCCCCc1c[nH]cn1)NC1CCCCC1
InChIKey: KUPSNGBUPNAIBJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125 I]iodoaminopotentidine bound to membranes of CHO cells expressing human H2 receptors
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.47, ALogP 2.92, HBA 2, HBD 3, PSA 52.74, QED 0.53
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CSC[C@@H](C(=O)O)NC1=O
InChIKey: GCLWZDVCIUHXSH-JOXPAQKRSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for inhibition of radioligand binding to cloned somatostatin receptor hSSTR4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 900.07, ALogP -0.23, HBA 11, HBD 11, PSA 299.96, QED 0.07
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: OAAIQFQHSUFGKD-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 399.88, ALogP 5.22, HBA 2, HBD 2, PSA 57.25, QED 0.49
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2ccccc2)n1
InChIKey: CQHOSPMLVTXHPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 301.35, ALogP 3.84, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZNRGSYNQOLEMKF-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A sialidase (Aichi)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.45, ALogP 0.67, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): CO/C(=C\c1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)/C=C/c2c[nH]cn2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: YKXZBOLWPFOSEE-BCHAQARBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-MSX-2 from Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 593.62, ALogP 2.32, HBA 14, HBD 3, PSA 189.59, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: NKORVPQBJCGYEC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 366.41, ALogP 2.18, HBA 7, HBD 2, PSA 115.27, QED 0.57
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UXUHFYAAKVDWBE-BWBQVKFQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Functional activity at the mouse melanocortin 4 receptor
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 928.06, ALogP -0.56, HBA 10, HBD 12, PSA 363.86, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: ZHFBHJALAOQGNU-ZPRVLUMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Functional activity at the mouse melanocortin 4 receptor
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 985.12, ALogP -1.44, HBA 11, HBD 13, PSA 392.96, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: PYBMRTRMVZCBQQ-KZTMAIBYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Functional activity at the mouse melanocortin 4 receptor
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1309.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WAKZWGDSQCKJTJ-IJSCXIAKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Functional activity at the mouse melanocortin 4 receptor
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1450.62
Compound (SMILES): CC(C)CNCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: SUEXNHSBUXCNEQ-XOLVXVQESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1499.83
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: RAVOOBQCBYHXBB-YEPYAHIISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1185.44
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: GYAXOXYXFASSKI-QWFOSTMXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1433.72
Compound (SMILES): Cc1cc(C)c(CC2=NCCN2)c(C)c1
InChIKey: DUHARNKZLBMPBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Tested for 5-hydroxytryptamine 1D like receptor-mediated vascular effect in rabbit saphenous vein (RSV)
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 202.3, ALogP 2.16, HBA 2, HBD 1, PSA 24.39, QED 0.78
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DLYVGVOGPLQZFG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 380.43, ALogP 2.49, HBA 7, HBD 2, PSA 115.27, QED 0.56
Compound (SMILES): CCCCC(=N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5
InChIKey: LHABVQRHEYQPMS-FHLQZRSLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for its binding affinity to CHO cells expressing cloned human Opioid receptor kappa 1 by displacing [3H]U-69593
Measurement: Ki = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 526.68, ALogP 4.83, HBA 5, HBD 5, PSA 104.6, QED 0.22
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: LPIIMXJXFCNIFF-OFNKIYASSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.49, ALogP 2.51, HBA 4, HBD 2, PSA 87.79, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IBSSPYAGEMWLBR-NRQMHRBESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Functional activity at the mouse melanocortin 4 receptor
Measurement: EC50 = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 814.9, ALogP -1.23, HBA 9, HBD 11, PSA 334.76, QED 0.02
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)O)NC1=O
InChIKey: KDRDDUWNTUSPFR-IAGZALEMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: compound was tested for the inhibition of human somatostatin receptor 5 (hSSTR5)
Measurement: IC50 = 10.95 nM (pChEMBL 7.960000038146973)
Descriptors: MW 932.14, ALogP 0.42, HBA 12, HBD 11, PSA 299.96, QED 0.06
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1CC1=NCCN1
InChIKey: JLVBPZLGXWLQKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Tested for 5-hydroxytryptamine 1D like receptor-mediated vascular effect in rabbit saphenous vein (RSV)
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 230.35, ALogP 2.84, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: CZJLEWKLJVYQIZ-NTACYJAKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Functional activity at the mouse melanocortin 4 receptor
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1067.27
Compound (SMILES): FC(F)(F)c1nnc2c(NC3CCCC3)nc3ccc(Cl)cc3n12
InChIKey: BZULZOAWPMZGRT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat cortical membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 355.75, ALogP 4.3, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): Cc1cc(C)cc(CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: KWYBCHYLXFETGY-SANMLTNESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.56, ALogP 4.78, HBA 2, HBD 2, PSA 65.2, QED 0.44
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2c1NCCN2
InChIKey: CETMNKCDAHCKRC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity for human Alpha-2B adrenergic receptor from cultured Y-1 cells using [3H]rauwolscine
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 296.17, ALogP 1.66, HBA 5, HBD 4, PSA 60.48, QED 0.64
Compound (SMILES): CC1CN=C(Nc2ccc3nccnc3c2Br)N1
InChIKey: XBTUHMKOYJCXOJ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity for human Alpha-2B adrenergic receptor from cultured Y-1 cells using [3H]rauwolscine
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 306.17, ALogP 2.15, HBA 5, HBD 2, PSA 62.2, QED 0.85