lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccc(F)cc3)c3ccccc23)C1
InChIKey: KJLBRKXUPMESKQ-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 400.45, ALogP 4.73, HBA 3, HBD 1, PSA 45.47, QED 0.54
Compound (SMILES): CN1C(=O)C(N)N=C(c2ccccc2F)c2ccccc21
InChIKey: GZSFYCPFMDJOMF-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 283.31, ALogP 1.92, HBA 3, HBD 1, PSA 58.69, QED 0.87
Compound (SMILES): NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: FQXITSRDSRFOLM-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 269.28, ALogP 1.9, HBA 3, HBD 2, PSA 67.48, QED 0.83
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)Cc3ccccc3)CC2)CC1
InChIKey: YGBFXINLTZYAPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 95.72 nM (pChEMBL 7.019999980926514)
Descriptors: MW 558.74, ALogP 5.49, HBA 5, HBD 0, PSA 66.92, QED 0.37
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccccc1
InChIKey: PMILGTMYQZBIKM-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.39, ALogP 3.37, HBA 3, HBD 2, PSA 70.56, QED 0.74
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)C3CC3)CC2)CC1
InChIKey: HENUVGOJALLNNX-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 508.68, ALogP 4.65, HBA 5, HBD 0, PSA 66.92, QED 0.54
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 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](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 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 1817.9
Compound (SMILES): CCS(=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: LGRQZNNALZAMDJ-IOWSJCHKSA-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 655.78, ALogP 4.32, HBA 7, HBD 3, PSA 154.47, QED 0.18
Compound (SMILES): O=C1CC(CN2CCC(O)(c3ccccc3)CC2)Cc2ccccc21
InChIKey: QXPWDQWINFEIAQ-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 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 335.45, ALogP 3.42, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(OS(C)(=O)=O)cc32)CC1
InChIKey: LUZGPEPGAGXEQF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.46, ALogP 2.46, HBA 7, HBD 0, PSA 71.44, QED 0.74
Compound (SMILES): O=C(c1ccc(O)c(Cl)c1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: OZJBQBSQGZHHNA-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 432.91, ALogP 4.95, HBA 4, HBD 2, PSA 65.7, QED 0.48
Compound (SMILES): Cc1cc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)ccc1O
InChIKey: SPODNTXMIFLQLS-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 412.49, ALogP 4.61, HBA 4, HBD 2, PSA 65.7, QED 0.52
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(Cl)cc2N)N=C(c2ccccc2)c2ccccc21
InChIKey: DBUXURPFXJQWFU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30938
Assay: Compound was tested for the inhibition of rSSTR5
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1000.19
Compound (SMILES): CCCCS(=O)(=O)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: KBYIOWQONLGJJU-ICBMVRCQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 694.85, ALogP 5.77, HBA 7, HBD 2, PSA 138.68, 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)Cc2ccccc2)c1
InChIKey: XRUKXLWYVUMZLF-MPQUPPDSSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 717.85, ALogP 5.5, HBA 7, HBD 3, PSA 154.47, QED 0.14
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccon3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: ZHGGJHSZAGTHLS-XZWHSSHBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 564.64, ALogP 4.94, HBA 5, HBD 3, PSA 128.53, QED 0.22
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3cccs3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: CFTTVXIBXXPWEU-XZWHSSHBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 579.72, ALogP 6.01, HBA 4, HBD 3, PSA 102.5, QED 0.19
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2cc3[nH]cnc3cc21
InChIKey: UFDTXFVAJKRUSP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 272.31, ALogP 1.23, HBA 5, HBD 1, PSA 72.68, QED 0.76
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c3nc[nH]c3ccc21
InChIKey: CZNRUBLTAIIGCO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 272.31, ALogP 1.23, HBA 5, HBD 1, PSA 72.68, QED 0.76
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(Cl)cc1
InChIKey: HEQSEDTWLQNFTP-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 389.84, ALogP 3.89, HBA 3, HBD 2, PSA 70.56, QED 0.71
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 expressed in CHO-K1 cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 403.87, ALogP 3.91, HBA 3, HBD 1, PSA 61.77, QED 0.72
Compound (SMILES): CCCCS(=O)(=O)NC(=O)C(NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)C(C)O
InChIKey: WETZUHODUGXVKY-PYLWXJQRSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 598.72, ALogP 2.75, HBA 8, HBD 3, PSA 158.91, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccccc3C2)CC1
InChIKey: UMEYBQLIJXNFOT-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 = 2818.38 nM (pChEMBL 5.550000190734863)
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: 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 = 68 nM (pChEMBL 7.170000076293945)
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 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H[AMPA from rat recombinant GluA2(R)o expressed in sS9 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 206.59, ALogP -0.01, HBA 5, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: BATDWBFOHSRWLI-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 432.91, ALogP 4.95, HBA 4, HBD 2, PSA 65.7, QED 0.48
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: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: 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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 383.32, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(O)ccc2[nH]1
InChIKey: LKNVCDRXNOTZEB-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 428.42, ALogP 3.56, HBA 4, HBD 4, PSA 106.58, QED 0.4
Compound (SMILES): C/C(=N\NC(N)=O)c1ccccc1
InChIKey: CPXYGYOMIMOSCX-YRNVUSSQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 177.21, ALogP 1.08, HBA 2, HBD 2, PSA 67.48, QED 0.51
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 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 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 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 = 556 nM (pChEMBL 6.25)
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 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 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1454.74
Compound (SMILES): CCCCS(=O)(=O)NC(=O)C(NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)C1CCCCC1
InChIKey: QLRLGCLZQTWZOK-FDOABKJOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 636.81, ALogP 4.95, HBA 7, HBD 2, PSA 138.68, QED 0.27
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(O)cc32)CC1
InChIKey: KBSRARKSRVWNEC-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 308.38, ALogP 2.77, HBA 5, HBD 2, PSA 51.1, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1
InChIKey: ZVKZXXKLGAUUAV-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 460.56, ALogP 4, HBA 5, HBD 1, PSA 79.61, QED 0.5
Compound (SMILES): NC(Cc1onc(O)c1Br)C(=O)O
InChIKey: JRTOQOAGTSUNHA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate, using radioligand [3H]- KA
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor X
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.25, ALogP 0.77, HBA 5, HBD 2, PSA 95.83, QED 0.53
Compound (SMILES): CC1(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QHGJKFDEUSXYAA-JYLXWPQQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1123.37
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(Br)ccc2[nH]1
InChIKey: GGWPNWVQJHDYOV-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 491.32, ALogP 4.62, HBA 3, HBD 3, PSA 86.35, QED 0.39
Compound (SMILES): CCCc1ccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)cc1
InChIKey: HVCKSMJQYHBENY-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 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 397.48, ALogP 4.18, HBA 3, HBD 2, PSA 70.56, QED 0.68
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC2(CC[C@@H]1N1CCCC1)OCCO2
InChIKey: XAQOJSHIURWQDN-OALUTQOASA-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 427.37, ALogP 3.75, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): CNc1nc2ccccc2n2cnnc12
InChIKey: OKMBFCGUSTURFV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 199.22, ALogP 1.32, HBA 5, HBD 1, PSA 55.11, QED 0.64
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc(O)cc2C1
InChIKey: BLYMJBIZMIGWFK-HNNXBMFYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Tested for inhibition of radioligand binding to cloned somatostatin receptor mSSTR3
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Tested for inhibition of radioligand binding to cloned somatostatin receptor mSSTR3
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: 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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 322.41, ALogP 3.08, HBA 5, HBD 1, PSA 40.1, QED 0.88
Compound (SMILES): O=C(O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1
InChIKey: GTDWWRUAZKFJBC-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 426.47, ALogP 4.29, HBA 4, HBD 2, PSA 82.77, QED 0.51
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: KEBXFLCCYVJERH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli Enoyl-[acyl-carrier-protein] reductase was determined
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 292.34, ALogP 3.07, HBA 2, HBD 2, PSA 56.33, QED 0.72
Compound (SMILES): NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: GLUWBSPUUGLXCW-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 251.29, ALogP 1.76, HBA 3, HBD 2, PSA 67.48, QED 0.81
Compound (SMILES): CC[C@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: VTGGNLFKRWMFCH-OUMTZYTPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 302.5, ALogP 5.34, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): CO[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: BBWNGNWLDMFXAW-WJDGRSQVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 302.46, ALogP 4.53, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): CN1CCN(c2nc3ccccc3n3cnnc23)CC1
InChIKey: UUBLPRADOSQTNR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 268.32, ALogP 1.03, HBA 6, HBD 0, PSA 49.56, QED 0.66
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1nncn12
InChIKey: HBNQJIWDGZBZKA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 255.28, ALogP 1.11, HBA 6, HBD 0, PSA 55.55, QED 0.65
Compound (SMILES): CS/C(S)=N/N=C(\C)c1ccccn1
InChIKey: IFRMECQLFGLWCS-YRNVUSSQSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2 from Plasmodium falciparum
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its binding affinity to CHO cells expressing cloned human Opioid receptor delta 1 by displacement of [3H]Cl-DPDPE
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 540.71, ALogP 4.87, HBA 5, HBD 5, PSA 104.6, QED 0.21
Compound (SMILES): O=C(O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: CTAHPXXZSACISG-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 452.47, ALogP 3.19, HBA 4, HBD 3, PSA 114.86, QED 0.43
Compound (SMILES): S=C(NCCc1ccccc1)NCCc1c[nH]cn1
InChIKey: QXUWGMKTSYHKJQ-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 274.39, ALogP 1.66, HBA 2, HBD 3, PSA 52.74, QED 0.7
Compound (SMILES): S=C(NCCc1c[nH]cn1)NC1CCCCC1
InChIKey: VTOSZEZIVREOGU-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 ~ 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 252.39, ALogP 1.75, HBA 2, HBD 3, PSA 52.74, QED 0.71
Compound (SMILES): C[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: SPQYFKZBWJXPTC-VBDFFWHESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 286.46, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): CC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: LEIWUALXUKRPTD-ODKAITLMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 300.49, ALogP 5.54, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: FACSJNDEAKXXDF-LHCCWGHRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 314.51, ALogP 5.93, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CCCCCCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: ULWNKRZBEQGCRF-XYGTZWRJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 384.65, ALogP 7.89, HBA 1, HBD 0, PSA 17.07, QED 0.32
Compound (SMILES): S=C(NCCCCCc1c[nH]cn1)NCCc1ccccc1
InChIKey: RNYUSTKTABQRQQ-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 316.47, ALogP 2.83, HBA 2, HBD 3, PSA 52.74, QED 0.49
Compound (SMILES): C[C@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: SNJUIXSSEIVANC-SSSDRFAOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 288.48, ALogP 4.95, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): S=C(NCCCCCc1c[nH]cn1)NCc1ccccc1
InChIKey: QCWLBUKJAUNWKS-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 = 3981.07 nM (pChEMBL 5.400000095367432)
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 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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.4, ALogP 2.41, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): Oc1cccc(CC2=NCCN2)c1
InChIKey: QBBBSOPIFBAPMH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 176.22, ALogP 0.94, HBA 3, HBD 2, PSA 44.62, QED 0.7
Compound (SMILES): Cc1ccc(O)c(C)c1CC1=NCCN1
InChIKey: ANMXEGLLNMUMKE-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 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 204.27, ALogP 1.55, HBA 3, HBD 2, PSA 44.62, QED 0.77
Compound (SMILES): CC(=O)O[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: OVURERDJMLXMHG-FLSWPYJUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 330.47, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): CC12CCC3C(C[C@@H](O)C4=CCCCC43C)C1CCC2=O
InChIKey: UPJODXGWEXHPEK-KTSZXUFWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(=O)O[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: OVURERDJMLXMHG-VILDCMJKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 330.47, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.53
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 A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A sialidase (neuraminidase)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 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 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 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 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 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 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1079.32
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)c2ccccc2)c1
InChIKey: MMVFGIYZPKSYRV-OIDHKYIRSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 703.82, ALogP 5.36, HBA 7, HBD 3, PSA 154.47, QED 0.16
Compound (SMILES): CC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: LEIWUALXUKRPTD-ORKKWDGISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 300.49, ALogP 5.54, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: QJGLJQLSDWKUHQ-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 421.86, ALogP 3.95, HBA 3, HBD 2, PSA 70.56, QED 0.67
Compound (SMILES): S=C(NCCCCCc1c[nH]cn1)Nc1ccccc1
InChIKey: HRUKGSUDZFJISC-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 = 2511.89 nM (pChEMBL 5.599999904632568)
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 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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.47, ALogP 2.92, HBA 2, HBD 3, PSA 52.74, QED 0.53
Compound (SMILES): CO[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: BBWNGNWLDMFXAW-SKQDGYSZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 302.46, ALogP 4.53, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: KQQMQTXLAKMJCT-PVCWFJFTSA-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 537.62, ALogP 4.54, HBA 5, HBD 4, PSA 124.68, QED 0.29
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Tested for inhibition of radioligand binding to cloned somatostatin receptor mSSTR3
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): CCCn1nc(Cc2ccccc2)nc1[C@@H]1OC(C(=O)OC(c2ccccc2)c2ccccc2)=C[C@H](NC(=O)OC(C)(C)C)[C@H]1NC(C)=O
InChIKey: RQYULXQAINHIMD-ABAVYFCKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B virus sialidase
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 665.79, ALogP 5.96, HBA 9, HBD 2, PSA 133.67, QED 0.19
Compound (SMILES): CCCCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: XMTVISLAECGBLA-FDAXKOGNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 342.57, ALogP 6.71, HBA 1, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): CC12CCC3C(C[C@H](O)C4=CCCCC43C)C1CCC2=O
InChIKey: UPJODXGWEXHPEK-GXXLBWDJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CCC[C@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: QPWLPAJYJGUKSR-ABHVLBICSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 316.53, ALogP 5.73, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): CN1C(=O)C(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)N=C(c2ccccc2F)c2ccccc21
InChIKey: RRZKRPHYMGDLBB-ZZHFZYNASA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 530.6, ALogP 4.22, HBA 5, HBD 2, PSA 100.1, QED 0.5
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: OAAIQFQHSUFGKD-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.88, ALogP 5.22, HBA 2, HBD 2, PSA 57.25, QED 0.49
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccncc3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: QIYKLIYPNRHSLH-ATAZIPLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease enzyme.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 643.85, ALogP 2.39, HBA 9, HBD 3, PSA 141.17, QED 0.34
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: YWEKANQISOCZCJ-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 408.46, ALogP 3.64, HBA 3, HBD 3, PSA 86.35, QED 0.48
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2ccccc2)n1
InChIKey: CQHOSPMLVTXHPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B virus sialidase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 389.45, ALogP 0.67, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): CC(C)c1ccc(CC2=NCCN2)cc1
InChIKey: CTTYEEFCHQSOQS-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 202.3, ALogP 2.35, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): CCCc1ccc(CC2=NCCN2)cc1
InChIKey: FLZCFXLRFMDTMP-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 = 2375 nM (pChEMBL 5.619999885559082)
Descriptors: MW 202.3, ALogP 2.18, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): CCCCc1nnc([C@@H]2OC(C(=O)O)=C[C@H](N)[C@H]2NC(C)=O)n1CCC
InChIKey: QJOALQNGCCOIRS-NILFDRSVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B virus sialidase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 365.43, ALogP 0.9, HBA 7, HBD 3, PSA 132.36, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIKey: WROBRRQODCXSOH-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 396.49, ALogP 4.9, HBA 3, HBD 1, PSA 45.47, QED 0.54
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: YZMKFGOLGVQGGS-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 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 416.91, ALogP 5.25, HBA 3, HBD 1, PSA 45.47, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)c(O)c1
InChIKey: ZITQQXWDPRWBLK-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 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 412.49, ALogP 4.61, HBA 4, HBD 2, PSA 65.7, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccccc1)NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: UXNHLBPVNCIBGP-CCEZHUSRSA-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 399.43, ALogP 3.77, HBA 3, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): CCc1nnc2c(NC)nc3ccccc3n12
InChIKey: MRUIYPXWAQFKJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 227.27, ALogP 1.88, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): c1ccc(-c2ccc(CC3=NCCN3)cc2)cc1
InChIKey: QZQWOXMRSZUXFA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.32, ALogP 2.9, HBA 2, HBD 1, PSA 24.39, QED 0.87
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from rat Adenosine A1 receptor of cortical membranes
Measurement: Ki = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 593.62, ALogP 2.32, HBA 14, HBD 3, PSA 189.59, QED 0.14
Compound (SMILES): C[C@@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: SNJUIXSSEIVANC-UBUPRVBRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 288.48, ALogP 4.95, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CCCCC[C@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: PFMMKGGPOLDMEE-XRMCMGSZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 344.58, ALogP 6.51, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): O=C(Cc1cccc2sccc12)NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: CAFYKLIWFRJEES-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 443.5, ALogP 4.51, HBA 4, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: NKORVPQBJCGYEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.41, ALogP 2.18, HBA 7, HBD 2, PSA 115.27, QED 0.57
Compound (SMILES): Nc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIKey: ZCPXMSKVNOHEFZ-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.48, ALogP 4.18, HBA 4, HBD 2, PSA 71.49, QED 0.51
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cnccn1
InChIKey: YENFXWWANAWKKS-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 357.37, ALogP 2.02, HBA 5, HBD 2, PSA 96.34, QED 0.75