lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCc1c(C)cc(C(C)(C)C)cc1C
InChIKey: YSRCUCIAZSUCOK-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 219.37, ALogP 3.36, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UXUHFYAAKVDWBE-BWBQVKFQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Functional activity at the mouse melanocortin 3 receptor
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 928.06, ALogP -0.56, HBA 10, HBD 12, PSA 363.86, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: ZHFBHJALAOQGNU-ZPRVLUMXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Functional activity at the mouse melanocortin 3 receptor
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 985.12, ALogP -1.44, HBA 11, HBD 13, PSA 392.96, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: PYBMRTRMVZCBQQ-KZTMAIBYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Functional activity at the mouse melanocortin 3 receptor
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1309.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WAKZWGDSQCKJTJ-IJSCXIAKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Functional activity at the mouse melanocortin 3 receptor
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1450.62
Compound (SMILES): CC(C)CNCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: SUEXNHSBUXCNEQ-XOLVXVQESA-N
Target: Somatostatin receptor type 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 1499.83
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: RAVOOBQCBYHXBB-YEPYAHIISA-N
Target: Somatostatin receptor type 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 1185.44
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: GYAXOXYXFASSKI-QWFOSTMXSA-N
Target: Somatostatin receptor type 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 1433.72
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1NC(=O)C(O)c1ccccc1
InChIKey: GIEFIYDVZICVLM-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 403.41, ALogP 2.79, HBA 4, HBD 3, PSA 90.79, QED 0.63
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ncc2ccccc2n1
InChIKey: SCTXRBJBGWMYOT-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 425.42, ALogP 3.31, HBA 5, HBD 2, PSA 96.34, QED 0.53
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccc(Cl)cc1
InChIKey: OYFZQSPLHJMXQM-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.83, ALogP 4.02, HBA 3, HBD 2, PSA 70.56, QED 0.69
Compound (SMILES): Cc1cc(C)c(CC2=NCCN2)c(C)c1
InChIKey: DUHARNKZLBMPBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 202.3, ALogP 2.16, HBA 2, HBD 1, PSA 24.39, QED 0.78
Compound (SMILES): CC[C@@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: VTGGNLFKRWMFCH-YXHAKOJRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 302.5, ALogP 5.34, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)cc1
InChIKey: DKAZHQXQIKBPTF-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 4.400000095367432)
Descriptors: MW 411.51, ALogP 4.53, HBA 3, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): CCCCCc1ccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)cc1
InChIKey: BFUQXEBNBYWFLZ-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 425.53, ALogP 4.96, HBA 3, HBD 2, PSA 70.56, QED 0.53
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc2ccccc2c1
InChIKey: NBKXBXVNACLLCU-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.46, ALogP 4.39, HBA 3, HBD 2, PSA 70.56, QED 0.53
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DLYVGVOGPLQZFG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.43, ALogP 2.49, HBA 7, HBD 2, PSA 115.27, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccc(C=O)cc3C)cc2)cc1CCCN(C)C
InChIKey: ZTBUTAAOIRETCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.55, ALogP 5.23, HBA 4, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): CCCCC(=N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5
InChIKey: LHABVQRHEYQPMS-FHLQZRSLSA-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 526.68, ALogP 4.83, HBA 5, HBD 5, PSA 104.6, QED 0.22
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(-c2ccccc2)cc1
InChIKey: POHUVCDEBXYNHX-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 431.5, ALogP 4.9, HBA 3, HBD 2, PSA 70.56, QED 0.48
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(S(=O)(=O)CC)CC2)CC1
InChIKey: KDMFWQZABCPNHX-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 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 532.73, ALogP 4.07, HBA 6, HBD 0, PSA 83.99, QED 0.51
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccc[nH]1
InChIKey: MQRCNHWIJBHISY-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.36, ALogP 2.7, HBA 3, HBD 3, PSA 86.35, QED 0.67
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: LPIIMXJXFCNIFF-OFNKIYASSA-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 412.49, ALogP 2.51, HBA 4, HBD 2, PSA 87.79, QED 0.68
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)CC
InChIKey: FYULQKSAMXDPLJ-IPEXIJNSSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 610.78, ALogP 4.42, HBA 7, HBD 2, PSA 138.68, QED 0.28
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CCN
InChIKey: LTMDLAXVPFVGPB-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 205.34, ALogP 3.1, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1C
InChIKey: YWMWOFSCNNTOND-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 258.41, ALogP 3.49, HBA 2, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IBSSPYAGEMWLBR-NRQMHRBESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Functional activity at the mouse melanocortin 3 receptor
Measurement: EC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 814.9, ALogP -1.23, HBA 9, HBD 11, PSA 334.76, QED 0.02
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)O)NC1=O
InChIKey: KDRDDUWNTUSPFR-IAGZALEMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30938
Assay: Compound was tested for the inhibition of rSSTR5
Measurement: IC50 = 10.63 nM (pChEMBL 7.96999979019165)
Descriptors: MW 932.14, ALogP 0.42, HBA 12, HBD 11, PSA 299.96, QED 0.06
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)Cc2ccccc2)CC1
InChIKey: NWNXAOPJFFMSJS-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 551.69, ALogP 4.57, HBA 3, HBD 3, PSA 97.54, QED 0.3
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCC(C)C)CC2)CC1
InChIKey: DWUMIEZPQFLMBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 540.73, ALogP 5.51, HBA 6, HBD 0, PSA 76.15, QED 0.44
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1CC1=NCCN1
InChIKey: JLVBPZLGXWLQKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 230.35, ALogP 2.84, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)[N+]([O-])=C(c2ccccc2F)c2ccccc21
InChIKey: JIYPVUALLSAUFC-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 437.86, ALogP 3.56, HBA 3, HBD 1, PSA 75.48, QED 0.5
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIKey: XEKAUCBRVSEJEG-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 440.5, ALogP 4.38, HBA 5, HBD 1, PSA 71.77, QED 0.48
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: LPIIMXJXFCNIFF-NFBKMPQASA-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 412.49, ALogP 2.51, HBA 4, HBD 2, PSA 87.79, QED 0.68
Compound (SMILES): CN1C(=O)C(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: BHERLKVKOAHWMG-GEPVFLLWSA-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 512.61, ALogP 4.08, HBA 5, HBD 2, PSA 100.1, QED 0.52
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: IZFLEKMFQRVPCL-LCQOSCCDSA-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 398.47, ALogP 2.49, HBA 4, HBD 3, PSA 96.58, QED 0.62
Compound (SMILES): Cc1cc(Br)cc(C)c1CC1=NCCN1
InChIKey: XWSXHGJVQZINIK-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 267.17, ALogP 2.61, HBA 2, HBD 1, PSA 24.39, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: CZJLEWKLJVYQIZ-NTACYJAKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Functional activity at the mouse melanocortin 3 receptor
Measurement: EC50 = 6.82 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1067.27
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-XCZPVHLTSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 596.75, ALogP 4.03, HBA 7, HBD 2, PSA 138.68, QED 0.3
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-XTEPFMGCSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 596.75, ALogP 4.03, HBA 7, HBD 2, PSA 138.68, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: KQQMQTXLAKMJCT-CSMDKSQMSA-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): O=C(c1ccc(Cl)cc1Cl)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: STZTVARPXKBIBS-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 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.35, ALogP 5.9, HBA 3, HBD 1, PSA 45.47, QED 0.42
Compound (SMILES): FC(F)(F)c1nnc2c(NC3CCCC3)nc3ccc(Cl)cc3n12
InChIKey: BZULZOAWPMZGRT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 355.75, ALogP 4.3, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OC(C)C)CC2)CC1
InChIKey: DRCBVHVCMKPDSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 14.76 nM (pChEMBL 7.829999923706055)
Descriptors: MW 526.7, ALogP 5.26, HBA 6, HBD 0, PSA 76.15, QED 0.49
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC=O)N=C(c2ccccc2)c2ccccc21
InChIKey: PZJONTZFZOJDJJ-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.39, ALogP 1.51, HBA 5, HBD 1, PSA 88.07, QED 0.62
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(Cl)c(Cl)c1
InChIKey: SLKXASVZRYFIDY-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.29, ALogP 4.54, HBA 3, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): Cc1cc(C)cc(CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: KWYBCHYLXFETGY-SANMLTNESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 439.56, ALogP 4.78, HBA 2, HBD 2, PSA 65.2, QED 0.44
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@@H](COCc3ccccc3)C(=O)N(C)Cc3ccccc3)CC2)c2ccccc21
InChIKey: BYUMATUURCXQEB-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 558.75, ALogP 5.07, HBA 5, HBD 1, PSA 65.12, QED 0.37
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2c1NCCN2
InChIKey: CETMNKCDAHCKRC-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 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 296.17, ALogP 1.66, HBA 5, HBD 4, PSA 60.48, QED 0.64
Compound (SMILES): CC1CN=C(Nc2ccc3nccnc3c2Br)N1
InChIKey: XBTUHMKOYJCXOJ-UHFFFAOYSA-N
Target: Alpha-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.17, ALogP 2.15, HBA 5, HBD 2, PSA 62.2, QED 0.85
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PGKXDIMONUAMFR-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: The compound was evaluated for the inhibition of [125I]NKA binding to neurokinin NK2 receptor from hamster urinary bladder membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 552.55, ALogP 6.37, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): Brc1c(NC2=NCCS2)ccc2nccnc12
InChIKey: KSVHJUZGYJOCLG-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 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 309.19, ALogP 2.91, HBA 5, HBD 1, PSA 50.17, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: HQQWJMHWSCQSQO-XQZUBTRRSA-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 498.58, ALogP 4.05, HBA 5, HBD 3, PSA 108.89, QED 0.48
Compound (SMILES): CN1C(=O)C(NC(=O)c2cccc(I)c2)N=C(c2ccccc2F)c2ccccc21
InChIKey: SEIABTQHADRMGY-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 513.31, ALogP 4, HBA 3, HBD 1, PSA 61.77, QED 0.54
Compound (SMILES): N#Cc1ccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)cc1
InChIKey: ZOQPAYLJRHTLQQ-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 380.41, ALogP 3.1, HBA 4, HBD 2, PSA 94.35, QED 0.73
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(O)cc1
InChIKey: YUNMDDZUUKCCKX-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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 371.4, ALogP 2.94, HBA 4, HBD 3, PSA 90.79, QED 0.66
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: YXXIQAWIZFAIOP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.34, ALogP 2.38, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: FNDMCYOVTUKDBA-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 518.66, ALogP 5.51, HBA 2, HBD 2, PSA 68.44, QED 0.35
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(N3CCN(C4CCCCC4)CC3)C(F)(F)F)cc2)cc1
InChIKey: IABCBMLUYJFQMB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.6, ALogP 5.42, HBA 4, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N(C)Cc3cc(C)cc(C)c3)CC2)c2ccccc21
InChIKey: YAZQHTDRBQHAQK-HKBQPEDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 595.81, ALogP 6.2, HBA 4, HBD 2, PSA 71.68, QED 0.25
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c2ccccc21
InChIKey: YMHCJHSBHKJKCC-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 690.71, ALogP 7.7, HBA 5, HBD 2, PSA 77.67, QED 0.12
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(C(N)=O)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: JDMLRAOKSMUFSO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.62, ALogP 3.34, HBA 5, HBD 1, PSA 81.86, QED 0.65
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(C3CCCCC3)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: CSHHMALNFJAJIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.75, ALogP 6.43, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): COCCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: JDXDUTOQTGQWJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 438.51, ALogP 2.85, HBA 8, HBD 2, PSA 110.51, QED 0.39
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCNCC1
InChIKey: WBQUFHUILUVRPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 330.45, ALogP 2.49, HBA 4, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(C(C)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: AZBTYTBTYGPQFW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 426.63, ALogP 4.84, HBA 4, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): Ic1c(NC2=NCCN2)ccc2nccnc12
InChIKey: YYTGOWDNUUXBGS-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 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 339.14, ALogP 1.61, HBA 5, HBD 2, PSA 62.2, QED 0.78
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: NHPBDFAJJFWJJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 412.6, ALogP 4.53, HBA 4, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: UTERPWJSMDDIGY-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 521.31, ALogP 3.05, HBA 6, HBD 2, PSA 129.85, QED 0.22
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: OCAXFDULERPAJM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5
InChIKey: ZYESGPQRGYSCFE-SXOXXYQQSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 457.57, ALogP 3.07, HBA 5, HBD 4, PSA 94.74, QED 0.48
Compound (SMILES): CN(C(=O)c1cc2ccccc2[nH]1)C1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: YRYAWQYFBMYJNY-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 408.46, ALogP 4.06, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): Clc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: VJQWCCBDYLTRPZ-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 = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 247.69, ALogP 1.65, HBA 5, HBD 2, PSA 62.2, QED 0.8
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: XQBHGEPYNJQCEE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 406.55, ALogP 4.4, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
InChIKey: UNHGFWKSHHCRHF-DQEYMECFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Binding affinity towards Alpha-1B adrenergic receptor in rat liver using [3H]prazosin as radioligand
Measurement: Ki = 62.61 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.52, ALogP 4.56, HBA 6, HBD 1, PSA 58.18, QED 0.5
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: NVGAHZIIMBGMBF-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 446.87, ALogP 4.51, HBA 3, HBD 3, PSA 86.35, QED 0.43
Compound (SMILES): O=C(NCCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: JVCKKWZCSIKZIY-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 520.68, ALogP 5.13, HBA 2, HBD 3, PSA 77.23, QED 0.32
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCN(CCO)CC1
InChIKey: QYBDNKCNIXORPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.51, ALogP 2.19, HBA 5, HBD 1, PSA 60.85, QED 0.84
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(F)ccc2[nH]1
InChIKey: BREILUJQHRSCPS-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 430.41, ALogP 3.99, HBA 3, HBD 3, PSA 86.35, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: FCBFFODEEMUOND-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 520.68, ALogP 5.43, HBA 2, HBD 2, PSA 68.44, QED 0.36
Compound (SMILES): Brc1c(NC2=NCCO2)ccc2nccnc12
InChIKey: HBHGSUXQIQVLPX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity for human Alpha-2B adrenergic receptor from cultured Y-1 cells using [3H]rauwolscine
Measurement: Ki = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 293.12, ALogP 2.19, HBA 5, HBD 1, PSA 59.4, QED 0.88
Compound (SMILES): CN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: BOFPIRRSGDHUCZ-QUCCMNQESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of [3H]norepinephrine uptake in rat brain synaptosomes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(OC)c1OC
InChIKey: UJEJKGCTUWVBRI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.7
Compound (SMILES): Cc1ccc(CC2=NCCN2)c(C)c1OCc1ccccc1
InChIKey: LIJQMQALAJSPSP-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 = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 294.4, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): O=C(O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21
InChIKey: VZSPHGCBTKXLMY-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 470.46, ALogP 3.33, HBA 4, HBD 3, PSA 114.86, QED 0.42
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@@H](CCc3ccccc3)C(=O)N(C)Cc3ccccc3)CC2)c2ccccc21
InChIKey: LVEVJTCPEKIPCM-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 542.75, ALogP 5.49, HBA 4, HBD 1, PSA 55.89, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: LXSYDFHVDJQICK-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 506.65, ALogP 5.09, HBA 2, HBD 3, PSA 77.23, QED 0.34
Compound (SMILES): CN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: BOFPIRRSGDHUCZ-AZUAARDMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of [3H]norepinephrine uptake in rat brain synaptosomes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCc1ccc(CC2=NCCN2)cc1
InChIKey: RQZDQTLQMUSIIO-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 188.27, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): Cc1cc(C(C)C)cc(C)c1CC1=NCCN1
InChIKey: NTSMKZTVZAMTDB-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 230.35, ALogP 2.97, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc2ccccc2[nH]1
InChIKey: PQCDUNADCLPZMS-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.43, ALogP 3.71, HBA 3, HBD 3, PSA 86.35, QED 0.49
Compound (SMILES): CC12CCCC=C1CCC1C2CCC2(C)C1CC[C@@H]2O
InChIKey: PTPHNYFLJRHMHK-YDJBNQETSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 274.45, ALogP 4.7, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccccc3n2C)N=C(c2ccccc2F)c2ccccc21
InChIKey: OIVTVLWHNZZBJN-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 440.48, ALogP 3.89, HBA 4, HBD 1, PSA 66.7, QED 0.53
Compound (SMILES): O=C1Nc2ccc(C(=O)c3ccco3)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1
InChIKey: XKTUKRBLWOHYIL-MLPAPPSSSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of human ULK1 by discoverX kinome scan assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.22, ALogP 5.02, HBA 4, HBD 2, PSA 79.54, QED 0.48
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: ZPBORDAMPZTCSL-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 422.49, ALogP 4.03, HBA 3, HBD 3, PSA 86.35, QED 0.45
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1c[nH]c2ccccc12
InChIKey: DRKCUHAYMQLCBR-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 394.43, ALogP 3.71, HBA 3, HBD 3, PSA 86.35, QED 0.49
Compound (SMILES): CCCCC[C@@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: PFMMKGGPOLDMEE-NYYHRPKISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 344.58, ALogP 6.51, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): CCC[C@@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: QPWLPAJYJGUKSR-UBSTYODESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 316.53, ALogP 5.73, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): O=C(O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1
InChIKey: MXWICZOXPUWAHY-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was tested for its binding affinity against beta2 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 361.39, ALogP 1.56, HBA 6, HBD 3, PSA 97.25, QED 0.49
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OCc3ccccc3)CC2)c2ccccc21
InChIKey: PTFLMXJIYPRIQM-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 554.72, ALogP 5.66, HBA 5, HBD 2, PSA 77.67, QED 0.23
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N(C)Cc3ccccc3)CC2)c2ccccc21
InChIKey: ZVBLMUFWEBYUFD-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 567.76, ALogP 5.58, HBA 4, HBD 2, PSA 71.68, QED 0.29
Compound (SMILES): CC(C)CN(Cc1ccc(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)CC(C)C
InChIKey: XLZIDLAEMCIGER-KJOZOQRMSA-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 1555.93
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2ccccc2[nH]1
InChIKey: CZSIXZKMOIKIMG-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 412.42, ALogP 3.85, HBA 3, HBD 3, PSA 86.35, QED 0.48
Compound (SMILES): C[C@H](Cc1ncc(CCCC(=O)O)s1)NCC(O)c1cccc(Cl)c1
InChIKey: LULIDPWYMOAXGN-ZGTOLYCTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was tested for its binding affinity against beta2 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 382.91, ALogP 3.46, HBA 5, HBD 3, PSA 82.45, QED 0.59
Compound (SMILES): C[C@H](Cc1ncc(CCCC(=O)O)s1)NC[C@H](O)COc1ccccc1
InChIKey: BVBIXDIVUVDTEU-CABCVRRESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was tested for its binding affinity against beta2 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.49, ALogP 2.51, HBA 6, HBD 3, PSA 91.68, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3cc(C)ccc32)CCCCC1
InChIKey: DLQYBJRFYUMKRJ-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb-SH2 domain binding to phosphorylated carboxy-terminal intracellular domain of epidermal growth factor receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 710.77, ALogP 2.06, HBA 7, HBD 7, PSA 221.95, QED 0.09
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c2ccccc21
InChIKey: MHEWDXHLJDJQCZ-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 703.75, ALogP 7.62, HBA 4, HBD 2, PSA 71.68, QED 0.15
Compound (SMILES): c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIKey: YNFBMDWHEHETJW-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CC(=O)N[C@H]1C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)CSSC1(C)C
InChIKey: RLMDVJMHWZVFEI-BQQBDQLKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck kinase against 100 uM cdc2 substrate
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1064.31
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1CCCN(C)C
InChIKey: OARBZUBLNNFTMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.5, ALogP 4.5, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC
InChIKey: IMEYGBIXGJLUIS-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): CCN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: DAEBXVQKLYMREV-HKBQPEDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 534.7, ALogP 5.82, HBA 2, HBD 2, PSA 68.44, QED 0.31