lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(C(=O)NC2N=C(c3ccccc3F)c3ccccc3NC2=O)cc1
InChIKey: RRJLGYHZAPEZCP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.46, ALogP 3.44, HBA 4, HBD 2, PSA 73.8, QED 0.68
Compound (SMILES): CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: JWCSIUVGFCSJCK-CAVRMKNVSA-N
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 520.48, ALogP -1.13, HBA 12, HBD 4, PSA 206.3, QED 0.13
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1ncnc(Nc2ccc(C#N)cc2)n1
InChIKey: SRWPURYQLUYTFE-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase L100I/K103N double mutant
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 341.38, ALogP 3.72, HBA 7, HBD 2, PSA 110.31, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: XDUYFOWMTMCCEI-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 of rat corpus striatum using [3H]spiperone as radioligand
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 386.48, ALogP 2.41, HBA 7, HBD 1, PSA 74.24, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NC2N=C(c3ccccc3F)c3ccccc3NC2=O)cc1
InChIKey: QYWNMRNYQJYZOF-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 403.41, ALogP 3.38, HBA 4, HBD 2, PSA 79.79, QED 0.7
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccc(Cl)c1
InChIKey: HMFQHRNXSQVRSA-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 389.84, ALogP 3.89, HBA 3, HBD 2, PSA 70.56, QED 0.71
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccccc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: PAUVCXBRYIWFTM-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 403.87, ALogP 3.91, HBA 3, HBD 1, PSA 61.77, QED 0.72
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-JUIILJOSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
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 2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
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 2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
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 2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1544.82
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccn3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: CUQQKEAZMNXDAZ-AJQTZOPKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 574.68, ALogP 5.34, HBA 4, HBD 3, PSA 115.39, QED 0.21
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccco3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: RDVHLMJRZJBHMF-XZWHSSHBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 563.65, ALogP 5.54, HBA 4, HBD 3, PSA 115.64, QED 0.21
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccsc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: PZBNHZOXFOMEDO-IOWSJCHKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 579.72, ALogP 6.01, HBA 4, HBD 3, PSA 102.5, QED 0.19
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccno3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: UVTGPXVPTNTUDR-URLMMPGGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 564.64, ALogP 4.94, HBA 5, HBD 3, PSA 128.53, QED 0.22
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
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 2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
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 2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1485.8
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)C(C)C)CC2)CC1
InChIKey: VKQLNHVNHKXWJD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 510.7, ALogP 4.9, HBA 5, HBD 0, PSA 66.92, QED 0.53
Compound (SMILES): O=C(O)CNC(=O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2cccnc2)n1
InChIKey: QHOSDKDHULDMOD-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.31, ALogP 4.72, HBA 5, HBD 2, PSA 97.11, QED 0.43
Compound (SMILES): NC(=O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2ccccn2)n1
InChIKey: OYCJBDPYEJFYMO-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.28, ALogP 5.01, HBA 4, HBD 1, PSA 73.8, QED 0.52
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2cccnc2)n1
InChIKey: XFMAKVCFFOHWFZ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 410.26, ALogP 5.61, HBA 4, HBD 1, PSA 68.01, QED 0.48
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCS(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: LPVSOTPUVUUDBE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 741.9, ALogP 6.73, HBA 10, HBD 1, PSA 150.73, QED 0.09
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NC1CCCCC1
InChIKey: OUGIUBGDWBOQEZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 266.41, ALogP 2.14, HBA 2, HBD 3, PSA 52.74, QED 0.56
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIKey: FZOPOAUKSIMGRQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 33.34 nM (pChEMBL 7.480000019073486)
Descriptors: MW 594.8, ALogP 5.25, HBA 6, HBD 0, PSA 83.99, QED 0.34
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: FRPQVLGDJMCCIJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 37.41 nM (pChEMBL 7.429999828338623)
Descriptors: MW 580.77, ALogP 5.11, HBA 6, HBD 0, PSA 83.99, QED 0.37
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa from guinea pig brain membranes using [3H]ethylketocyclazocine as radioligand
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.39, ALogP 4.25, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(S(=O)(=O)CCCC)CC2)CC1
InChIKey: BDZALISEBLHWIK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 560.78, ALogP 4.85, HBA 6, HBD 0, PSA 83.99, QED 0.41
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccccc1Cl
InChIKey: NHJFUOCXYVJTDE-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 407.83, ALogP 4.02, HBA 3, HBD 2, PSA 70.56, QED 0.69
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(S(=O)(=O)C(C)C)CC2)CC1
InChIKey: INAWHDCHKDVXJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 546.76, ALogP 4.46, HBA 6, HBD 0, PSA 83.99, QED 0.49
Compound (SMILES): CN1CCN(C2=Nc3cc(OS(=O)(=O)C(F)(F)F)ccc3Nc3ccccc32)CC1
InChIKey: RDPIPNDQCUEYHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory binding of [3H]spiperone to Dopamine receptor D2 in membranes from rat corpus striatum
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 of rat corpus striatum using [3H]spiperone as radioligand
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 386.48, ALogP 2.41, HBA 7, HBD 1, PSA 74.24, QED 0.8
Compound (SMILES): Cc1cc(O)c(C)c(O)c1C(=O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: BZVRVXDHDUXYOD-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli FabI
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.52, ALogP 4.62, HBA 5, HBD 3, PSA 85.93, QED 0.43
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: PPPBRGPIVUKXKS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli FabI
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 467.35, ALogP 5.61, HBA 4, HBD 2, PSA 65.7, QED 0.41
Compound (SMILES): N#CN/C(=N\CCNC(=O)c1ccc(N)c(I)c1)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: VJTYCMQYDRXNNY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Inhibition of [125I]APT binding to histamine H2 receptor in guinea pig cerebral membranes.
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 603.51, ALogP 3.07, HBA 6, HBD 4, PSA 127.8, QED 0.06
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: PLZWYQYDWCXHTF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 250.3, ALogP 2.5, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1Cl
InChIKey: GOMDSPJSSHBALS-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 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 389.84, ALogP 3.89, HBA 3, HBD 2, PSA 70.56, QED 0.71
Compound (SMILES): O=C(O)CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: ZAYUQXRGJMLMAM-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 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 465.87, ALogP 3.5, HBA 4, HBD 2, PSA 99.07, QED 0.6
Compound (SMILES): C/C=C/S(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: KOWYKBJZTIDYKI-NWNLOUMPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 667.79, ALogP 4.83, HBA 7, HBD 3, PSA 154.47, QED 0.17
Compound (SMILES): CCCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: HUDYDAYXYKCRPT-AJQTZOPKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 669.8, ALogP 4.71, HBA 7, HBD 3, PSA 154.47, QED 0.16
Compound (SMILES): C=CS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: CSBNIDOCJNQVQX-IOWSJCHKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 653.76, ALogP 4.44, HBA 7, HBD 3, PSA 154.47, QED 0.18
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
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 2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
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 2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
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-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for the binding affinity against Endothelin A receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 193.28, ALogP 1.66, HBA 2, HBD 2, PSA 50.74, QED 0.32
Compound (SMILES): Cc1cc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc(C)c1O
InChIKey: RTAXQEFKCLFSDS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli FabI
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 426.52, ALogP 4.92, HBA 4, HBD 2, PSA 65.7, QED 0.49
Compound (SMILES): CCCc1nc(CC)c(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: QPYYJLXUFWUYHC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 753.89, ALogP 8.49, HBA 9, HBD 1, PSA 133.66, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)Nc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: YBPQNSLERGQMTB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 768.91, ALogP 8.32, HBA 9, HBD 2, PSA 145.69, QED 0.1
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(F)cc3)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: CJYADRABSMIPKS-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 427.26, ALogP 6.35, HBA 3, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): CCCc1nc(CN2CCN(C(=O)c3ccccc3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PBWQZPAURAFUFL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 590.69, ALogP 4.39, HBA 8, HBD 2, PSA 133.13, QED 0.24
Compound (SMILES): CCCCN(Cc1ccccc1)Cc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)O
InChIKey: SRXSOZZKVVOABF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 563.71, ALogP 6.23, HBA 7, HBD 2, PSA 112.82, QED 0.16
Compound (SMILES): CSc1cc(F)ccc1NCC1=NCCN1
InChIKey: XBBHVMXFPPVGMX-UHFFFAOYSA-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 = 15.14 nM (pChEMBL 7.820000171661377)
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: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
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: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for its affinity (pKi) to inhibit [3H]SCH-23390 binding to the dopamine receptor D1
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 408.52, ALogP 3.85, HBA 4, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccc(F)cc3C2)CC1)c1ccc(F)cc1
InChIKey: MHWRZIBDNNXDFT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for its affinity (pKi) to inhibit [3H]SCH-23390 binding to the dopamine receptor D1
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 426.51, ALogP 3.99, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CC(C)/N=C(\S)NCCCCc1c[nH]cn1
InChIKey: BAFIAMAZLRISIH-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 240.38, ALogP 2.02, HBA 2, HBD 3, PSA 53.07, QED 0.31
Compound (SMILES): Cn1c(C(=O)NC2N=C(c3ccccc3F)c3ccccc3NC2=O)cc2ccccc21
InChIKey: LLTGDDJBCQWKCP-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.45, ALogP 3.86, HBA 4, HBD 2, PSA 75.49, QED 0.52
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against human thrombin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 526.5, ALogP 3.15, HBA 9, HBD 4, PSA 157.59, QED 0.24
Compound (SMILES): CCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2cccc(C(=O)c3ccccc3)c2)c(F)c1
InChIKey: PBMSATXCNSGHNA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 725.84, ALogP 7.67, HBA 9, HBD 1, PSA 133.66, QED 0.09
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2[S+]([O-])c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: BELHLEZQMOGSQN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 773.95, ALogP 8.24, HBA 9, HBD 1, PSA 139.65, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2Sc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: HCWMBLIRAUEBFE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 757.95, ALogP 9.22, HBA 9, HBD 1, PSA 116.59, QED 0.1
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2OCCC(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: ZCLLOUONBPRREQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 735.92, ALogP 8.5, HBA 9, HBD 1, PSA 125.82, QED 0.1
Compound (SMILES): CCCc1nc(CN(Cc2ccccc2)C(=O)Nc2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PGFOMEGDVXUBCE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 626.72, ALogP 6.66, HBA 7, HBD 3, PSA 141.92, QED 0.14
Compound (SMILES): O=C1Nc2ccccc2Nc2ncccc21
InChIKey: SFRAVXBSPHJEBZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
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 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 = 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): O=C1Nc2ccccc2C(c2ccccc2F)=NC1NCc1cc2ccccc2[nH]1
InChIKey: PXZGQUZGZQPEDJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.44, ALogP 4.21, HBA 3, HBD 3, PSA 69.28, QED 0.48
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 expressed in CHO-K1 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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(C2CCN(C(=O)CC)CC2)CC1
InChIKey: POQGBGCVTONHDT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 60.81 nM (pChEMBL 7.21999979019165)
Descriptors: MW 496.67, ALogP 4.65, HBA 5, HBD 0, PSA 66.92, QED 0.56
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCNCC2)CC1
InChIKey: XOZKVVSXDCLNPX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 expressed in CHO-K1 cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 440.61, ALogP 4.01, HBA 5, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CCCCS(=O)(=O)NC(=O)C(CC(C)C)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: IAHNMFPHUACREU-PLYLYKGUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 610.78, ALogP 4.42, HBA 7, HBD 2, PSA 138.68, QED 0.28
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), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 of rat corpus striatum using [3H]spiperone as radioligand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 of rat corpus striatum using [3H]spiperone as radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.43, ALogP 3.35, HBA 7, HBD 0, PSA 71.44, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(C(=O)NC3N=C(c4ccccc4F)c4ccccc4NC3=O)cc2c1
InChIKey: FJKVMAGMTNNVHP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.45, ALogP 3.86, HBA 4, HBD 3, PSA 95.58, QED 0.45
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
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 2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1526.85
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1CCc2ccccc2C1
InChIKey: KWWJFTXMFCYMHF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against ACAT was determined in rabbit intestinal microsome from cholesterol-fed animals
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 350.51, ALogP 5.61, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CS(=O)(=O)c1cc(F)ccc1NCC1=NCCN1
InChIKey: DLSVKFMVCHCZLY-UHFFFAOYSA-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 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=NC1NCCc1c[nH]c2ccccc12
InChIKey: LDENWABUYQBHOJ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.48, ALogP 4.12, HBA 3, HBD 3, PSA 69.28, QED 0.48
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 expressed in CHO-K1 cells
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 546.76, ALogP 4.46, HBA 6, HBD 0, PSA 83.99, QED 0.46
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YQXMAJCEFRAMNB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.38, ALogP 3.28, HBA 5, HBD 2, PSA 113.7, QED 0.5
Compound (SMILES): CCCCS(=O)(=O)NC(=O)C(CCSC)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: GJEGFKNDKHXDSQ-SSYAZFEXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 628.82, ALogP 4.13, HBA 8, HBD 2, PSA 138.68, QED 0.26
Compound (SMILES): CCCCS(=O)(=O)NC(=O)C(CC)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: MWHGEJXLFJLVHX-FXDYGKIASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 582.72, ALogP 3.78, HBA 7, HBD 2, PSA 138.68, QED 0.31
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: WMQHKRYEXNCHJH-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 443.52, ALogP 4.69, HBA 3, HBD 1, PSA 61.77, QED 0.64
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa from guinea pig brain membranes using [3H]ethylketocyclazocine as radioligand
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory binding of [3H]spiperone to Dopamine receptor D2 in membranes from rat corpus striatum
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 308.38, ALogP 2.77, HBA 5, HBD 2, PSA 51.1, QED 0.73
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2ccccc2o1
InChIKey: GGSIMJVXOSAEBI-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 413.41, ALogP 4.12, HBA 4, HBD 2, PSA 83.7, QED 0.53
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccc(-c3ccccc3)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QFGGDXYJZFRNLX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 582.71, ALogP 7.32, HBA 7, HBD 1, PSA 98.58, QED 0.16
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2-c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: TYTZWWYHRHCWBP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 582.71, ALogP 7.32, HBA 7, HBD 1, PSA 98.58, QED 0.16
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: Competitive inhibition of C-Terminal histidine-tagged wild type heterodimeric HIV-1 reverse transcriptase p66/p51 assessed as inhibition of dTTP incorporation after 15 mins by PAGE
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.37, ALogP 4.37, HBA 6, HBD 1, PSA 94.62, QED 0.76
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCCCC)CC2)CC1
InChIKey: JATHATTURQLZHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 9.795 nM (pChEMBL 8.010000228881836)
Descriptors: MW 540.73, ALogP 5.65, HBA 6, HBD 0, PSA 76.15, QED 0.38
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCCC)CC2)CC1
InChIKey: FNAJWFJEAUHFJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 526.7, ALogP 5.26, HBA 6, HBD 0, PSA 76.15, QED 0.47
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OC)CC2)CC1
InChIKey: FLIWZNAGCZIAIW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 60.39 nM (pChEMBL 7.21999979019165)
Descriptors: MW 498.65, ALogP 4.48, HBA 6, HBD 0, PSA 76.15, QED 0.58
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SRWCSGYYFABSPA-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 463.34, ALogP 4.07, HBA 3, HBD 2, PSA 70.56, QED 0.35
Compound (SMILES): Brc1c(NC2=N[C@@H]3CCCC[C@@H]3N2)ccc2nccnc12
InChIKey: MIYQUCZRQJRHHG-AOOOYVTPSA-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 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 346.23, ALogP 3.07, HBA 5, HBD 2, PSA 62.2, QED 0.83
Compound (SMILES): CCCCc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIKey: UPBDXKQXRMRMOL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli FabI
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.57, ALogP 5.94, HBA 3, HBD 1, PSA 45.47, QED 0.41
Compound (SMILES): CC/N=C(\S)NCCCCc1c[nH]cn1
InChIKey: MCHABOYVLKVMMV-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 = 100 nM (pChEMBL 7)
Descriptors: MW 226.35, ALogP 1.63, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): CN1C(=O)C(N(C)C(=O)c2ccccc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: JHZGBJJYRSJSHT-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.9, ALogP 4.25, HBA 3, HBD 0, PSA 52.98, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NC2N=C(c3ccccc3F)c3ccccc3NC2=O)cc1
InChIKey: PNDAFURARLGVMS-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.41, ALogP 3.68, HBA 3, HBD 2, PSA 70.56, QED 0.72
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccc(C(F)(F)F)cc1
InChIKey: WLXOQOCKAPACAU-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 441.38, ALogP 4.39, HBA 3, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): CCOCCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: HVBUELUOUQXXRH-JHOUSYSJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 699.83, ALogP 4.33, HBA 8, HBD 3, PSA 163.7, QED 0.14
Compound (SMILES): CCCCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: XBKVYIJFYBIMJN-JHOUSYSJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 683.83, ALogP 5.1, HBA 7, HBD 3, PSA 154.47, QED 0.15
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccno3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)C(C)C)c1
InChIKey: CIMUQXQFDACEAW-AJQTZOPKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 669.8, ALogP 4.7, HBA 7, HBD 3, PSA 154.47, QED 0.17
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: Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): Cc1ccc(CC2=NCCN2)c(C)c1O
InChIKey: WWYUBWHZLAVZDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 204.27, ALogP 1.55, HBA 3, HBD 2, PSA 44.62, QED 0.77
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-IXCJQBJRSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 596.75, ALogP 4.03, HBA 7, HBD 2, PSA 138.68, QED 0.3
Compound (SMILES): Cc1cnc2c(Br)c(NC3=NCCN3)ccc2n1
InChIKey: ICROYPJYNVAMQF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Alpha-2A adrenergic receptor agonistic potency as inhibition of forskolin-stimulated synthesis of cyclic adenosine monophosphate
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 306.17, ALogP 2.07, HBA 5, HBD 2, PSA 62.2, QED 0.85
Compound (SMILES): O=C(c1ccccc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: SYELRJXTXFXGKK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli FabI
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 382.46, ALogP 4.59, HBA 3, HBD 1, PSA 45.47, QED 0.56
Compound (SMILES): CCC/N=C(\S)NCCCCCc1c[nH]cn1
InChIKey: NCIJRDQFAQQVHQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine bound to membranes of CHO cells expressing guinea pig H1 receptors
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
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 H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine bound to membranes of CHO cells expressing guinea pig H1 receptors
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.38, ALogP 2.02, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIKey: IJTZAYDMPFOINP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 10.79 nM (pChEMBL 7.96999979019165)
Descriptors: MW 574.74, ALogP 6.05, HBA 6, HBD 0, PSA 76.15, QED 0.33
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 = 28183.8 nM (pChEMBL 4.550000190734863)
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), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 of rat corpus striatum using [3H]spiperone as radioligand
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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 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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 240.38, ALogP 2.02, HBA 2, HBD 3, PSA 53.07, QED 0.3