lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccsc1
InChIKey: VJBLWEIZGABGLL-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.42, ALogP 3.43, HBA 4, HBD 2, PSA 70.56, QED 0.73
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccsc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: GVMDQRHNMCFHAX-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 393.44, ALogP 3.46, HBA 4, HBD 1, PSA 61.77, QED 0.74
Compound (SMILES): Cc1cccc(C)c1CC1=NCCN1
InChIKey: GPUVYOKQAJEFBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 188.27, ALogP 1.85, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2N(C(=O)c2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1
InChIKey: FMPRFCINNRGLNV-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 546.39, ALogP 5.91, HBA 4, HBD 1, PSA 78.84, QED 0.32
Compound (SMILES): CN(C)CCCN(C)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: RNLFZYRGFMHTMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.58, ALogP 3.11, HBA 8, HBD 1, PSA 95.73, QED 0.41
Compound (SMILES): CC(C)Nc1nc2ccc(F)cc2n2c(O)nnc12
InChIKey: ZUUADKBGOPDDND-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 261.26, ALogP 1.94, HBA 6, HBD 2, PSA 75.34, QED 0.74
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: WVRQXMMOQUSLPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 451.56, ALogP 2.76, HBA 8, HBD 2, PSA 104.52, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncnc2ccccc12
InChIKey: IYKBZJSFOBYNTL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 264.29, ALogP 3.27, HBA 3, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): O=C(Cc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1
InChIKey: AHTFEEDQBLMEDO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity by its ability to displace [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 324.38, ALogP 4.72, HBA 3, HBD 0, PSA 42.85, QED 0.51
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2cc(C)c(C)nc21
InChIKey: BEDHGLWDRNTRSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 282.35, ALogP 2.84, HBA 4, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): CC(C)Nc1nc2ccc(Cl)cc2n2c(-c3ccccc3)nnc12
InChIKey: FCSAYHXPCNJZPC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 337.81, ALogP 4.42, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): Nc1nc2ccc(Cl)cc2n2c(-c3ccccc3)nnc12
InChIKey: PBENJWAFQLORQL-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 295.73, ALogP 3.18, HBA 5, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): CCN(CC)c1nc2ccc(Cl)cc2n2c(C)nnc12
InChIKey: RVXVNZKRJJJYCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 289.77, ALogP 3.09, HBA 5, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): CCN(CC)c1nc2ccccc2n2c(C)nnc12
InChIKey: XNECKOPNMFWEJN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.43, HBA 5, HBD 0, PSA 46.32, QED 0.72
Compound (SMILES): Cc1nnc2c(NC(C)C)nc3ccc(Cl)cc3n12
InChIKey: XCTFVMZMXHCYOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 275.74, ALogP 3.06, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1nnc2c(NC(C)C)nc3ccccc3n12
InChIKey: ZJNUTAGVLKRYRI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 241.3, ALogP 2.41, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccc2ccccc12
InChIKey: BKVDDRUPSUWQNR-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.46, ALogP 4.39, HBA 3, HBD 2, PSA 70.56, QED 0.53
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1
InChIKey: VBUOLEIWYQSODK-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 373.39, ALogP 3.37, HBA 3, HBD 2, PSA 70.56, QED 0.74
Compound (SMILES): CSc1ccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)cc1
InChIKey: XIUXUGXORCTZSE-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.49, ALogP 3.95, HBA 4, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: HYBCPKCAHCAFSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.53, ALogP 2.37, HBA 8, HBD 2, PSA 104.52, QED 0.44
Compound (SMILES): CN1C(=O)c2cccnc2N(CCO)c2ccccc21
InChIKey: WMKDCDDFJCFMMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 269.3, ALogP 1.8, HBA 4, HBD 1, PSA 56.67, QED 0.9
Compound (SMILES): CCCCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XMENXPSJCPMABE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 577.69, ALogP 4.54, HBA 9, HBD 2, PSA 128.95, QED 0.23
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OVKNBWCRGBBTHM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 563.67, ALogP 4.15, HBA 9, HBD 2, PSA 128.95, QED 0.26
Compound (SMILES): N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1
InChIKey: KGSHAJBYUHHTJW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity by its ability to displace [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 324.39, ALogP 4.73, HBA 3, HBD 2, PSA 61.66, QED 0.42
Compound (SMILES): O=C(O)c1cccc(-n2nc(C(=O)O)cc2-c2ccc(-c3ccc(Cl)cc3Cl)cc2)c1
InChIKey: GWPFSCZOMVLNRB-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 453.28, ALogP 5.91, HBA 4, HBD 2, PSA 92.42, QED 0.39
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CN3CCN(c4ccccn4)CC3)c2C(=O)O)cc1
InChIKey: PSGPBOMLKUNVCB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 674.82, ALogP 5.18, HBA 10, HBD 2, PSA 146.96, QED 0.17
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: HNBIZXAJAFZXPU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 678.82, ALogP 5.09, HBA 9, HBD 2, PSA 137.73, QED 0.19
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: PVJDSGQIYOBYJP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 642.78, ALogP 4.18, HBA 9, HBD 2, PSA 137.73, QED 0.23
Compound (SMILES): CCN1c2ncccc2NC(=O)c2cc(C)cnc21
InChIKey: CRZMHAWMAAZBBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 254.29, ALogP 2.51, HBA 4, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): CCOC(=O)CN1c2ccccc2N(C)C(=O)c2cccnc21
InChIKey: AASJIDSEQRFGHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.34, ALogP 2.37, HBA 5, HBD 0, PSA 62.74, QED 0.81
Compound (SMILES): CN1C(=O)c2cccnc2N(CC(=O)OC(C)(C)C)c2ccccc21
InChIKey: NLYXSYJBSDBVBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.4, ALogP 3.15, HBA 5, HBD 0, PSA 62.74, QED 0.79
Compound (SMILES): CSCN1c2ccccc2N(C)C(=O)c2cccnc21
InChIKey: RMMBEQOIXMTKHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 285.37, ALogP 3.13, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CCCCN1c2ccccc2N(C)C(=O)c2cccnc21
InChIKey: AVXBKVJHVBCJBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 281.36, ALogP 3.61, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(Cl)cc2)n1
InChIKey: LQPLEEYQXIQYSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 335.8, ALogP 4.5, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NC2N=C(c3ccccc3F)c3ccccc3NC2=O)cc1OC
InChIKey: RVWRHQOISOPOAU-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 433.44, ALogP 3.39, HBA 5, HBD 2, PSA 89.02, QED 0.65
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2cccc(Cl)c2)n1
InChIKey: KJLKMQRZXPBHID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 335.8, ALogP 4.5, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC(=N)N
InChIKey: ZKSKJIUTPTZSEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 218.34, ALogP 3.08, HBA 1, HBD 2, PSA 49.87, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(CC2=NCCN2)cc1
InChIKey: MKJFTLHXEJLBOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 216.33, ALogP 2.53, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): CC(=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: LUCUFURZWPZEOH-HJOGWXRNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK-293 cells assessed as cAMP response measured after 2 hrs incubation by cAMP Alphascreen assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CC(C)Nc1nc2ccc(Cl)cc2n2c(C(F)(F)C(F)(F)F)nnc12
InChIKey: ABXBWLHLNNKNIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.72, ALogP 4.41, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: ILAYIAGXTHKHNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild-type Human immunodeficiency virus 1 subtype B reverse transcriptase by filter-based filtration assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 329.41, ALogP 4.76, HBA 5, HBD 2, PSA 73.63, QED 0.72
Compound (SMILES): N#Cc1ccc(Nc2cc(Cc3c(Cl)cccc3Cl)nc(N)n2)cc1
InChIKey: MNRCVDCRFODXQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 96600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 370.24, ALogP 4.57, HBA 5, HBD 2, PSA 87.62, QED 0.7
Compound (SMILES): CCN1C(=O)c2cccnc2N(C)c2ccccc21
InChIKey: ZPTZQHRWXFSZOJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 253.31, ALogP 2.83, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: BELUHHKXAXFLAR-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 493.27, ALogP 7.11, HBA 4, HBD 1, PSA 64.35, QED 0.32
Compound (SMILES): CCCCN(Cc1nc(CCC)n(Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)CCC)cc2)c1C(=O)O)C(=O)CCC
InChIKey: FURKQPPGTMILKC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 624.8, ALogP 5.78, HBA 7, HBD 2, PSA 138.67, QED 0.19
Compound (SMILES): CCCc1nc(CN2CCC(c3ccccc3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QCRFNJRSBJCWOV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 561.69, ALogP 5.81, HBA 7, HBD 2, PSA 112.82, QED 0.22
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccc3Cl)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LAUYLCNTECMFDS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 597.12, ALogP 5.4, HBA 8, HBD 2, PSA 116.06, QED 0.22
Compound (SMILES): CCCc1nc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KZFCMBIWPRAQDF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 680.81, ALogP 5.91, HBA 8, HBD 2, PSA 133.13, QED 0.16
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(Cc2cccnc2)n1
InChIKey: DJIZQXACFIGGIL-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 424.29, ALogP 5.67, HBA 4, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(Cc2ccccn2)n1
InChIKey: BYEYRIKXEYOFAF-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 424.29, ALogP 5.67, HBA 4, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): CCN1c2ncccc2NC(=O)c2c(C)ccnc21
InChIKey: YRRUDLPBDDJXGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 254.29, ALogP 2.51, HBA 4, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2cc(Cl)c(N)nc21
InChIKey: YGMLAMYARKBNAY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 303.75, ALogP 2.46, HBA 5, HBD 1, PSA 75.35, QED 0.88
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)cc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: FJRAPOZDHJLSPN-KVMFXWMESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
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 1.
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1501.8
Compound (SMILES): CCN(CC)c1nc2ccc(Cl)cc2n2c(C(F)(F)F)nnc12
InChIKey: KOVYLPNSKRTTDC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.74, ALogP 3.8, HBA 5, HBD 0, PSA 46.32, QED 0.73
Compound (SMILES): Cc1nnc2c(N)nc3ccc(Cl)cc3n12
InChIKey: KRMJBEDUTAZUMC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 233.66, ALogP 1.82, HBA 5, HBD 1, PSA 69.1, QED 0.64
Compound (SMILES): CCN(CC)c1nc2ccc(F)cc2n2cnnc12
InChIKey: PMGRYWNYNGBAGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.29, ALogP 2.26, HBA 5, HBD 0, PSA 46.32, QED 0.72
Compound (SMILES): N#CN/C(=N\CCNC(=O)c1cc(I)c(N)c(I)c1)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: FHQIGMPUFCCKMC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity at a concentration of 1 uM on the isolated guinea pig right atrium.
Measurement: Kd = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 729.4, ALogP 3.68, HBA 6, HBD 4, PSA 127.8, QED 0.05
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2NC(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: KBOMALZRTSYMGE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 768.91, ALogP 8.32, HBA 9, HBD 2, PSA 145.69, QED 0.1
Compound (SMILES): CCCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCCC(=O)Nc2ccccc2)c(F)c1
InChIKey: ODRDBMOWIAECPK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 706.84, ALogP 7.04, HBA 9, HBD 2, PSA 145.69, QED 0.09
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccc3OC)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QQRSVXQWBZISDH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 592.7, ALogP 4.76, HBA 9, HBD 2, PSA 125.29, QED 0.22
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2S(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: GYKVTFQQIXNTGJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 789.95, ALogP 7.9, HBA 10, HBD 1, PSA 150.73, QED 0.1
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIKey: JAPHQRWPEGVNBT-UTUOFQBUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.77, ALogP 0.71, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)nn1Cc1ccncc1
InChIKey: GPVVPUOBZYOOQV-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 424.29, ALogP 5.67, HBA 4, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): CCCc1nc(CN2CCN(C(=O)C3CC3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UADQBWZVELTJTR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 554.66, ALogP 3.48, HBA 8, HBD 2, PSA 133.13, QED 0.3
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: ZPTYDNODWOJNDO-RPWUZVMVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 504.59, ALogP 2.53, HBA 5, HBD 2, PSA 110.26, QED 0.61
Compound (SMILES): CCc1ccnc2c1NC(=O)c1cccnc1N2CC
InChIKey: GNKSGLUNPBLOCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 268.32, ALogP 2.76, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CN1C(=O)c2cccnc2N(C)c2ccccc21
InChIKey: DCVSTZXAGIGNMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 239.28, ALogP 2.44, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): CC(C)Nc1nc2ccccc2n2c(C(F)(F)F)nnc12
InChIKey: NNPIEVCZQHMEDQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 295.27, ALogP 3.12, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCNc1nc2ccc(F)cc2n2c(C(F)(F)F)nnc12
InChIKey: ARTVEZWWLDUXKW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 299.23, ALogP 2.87, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: JFNANCYIHVAEQV-RRPNLBNLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 497.6, ALogP 4.28, HBA 3, HBD 3, PSA 102.5, QED 0.32
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(O)cc1
InChIKey: HJJOEFXQLUXTPC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.44, ALogP 4.37, HBA 3, HBD 3, PSA 76.56, QED 0.48
Compound (SMILES): Nc1nc2ccc(Cl)cc2n2cnnc12
InChIKey: WDPOQVSYBCXTBT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 219.63, ALogP 1.51, HBA 5, HBD 1, PSA 69.1, QED 0.62
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)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: FUOUCIQUILKEFM-VYMISZHVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
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 1.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1541.82
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)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: RIZGPPUETXBJKW-KVMFXWMESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
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 1.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1501.8
Compound (SMILES): C=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: VLHPYESMRDUJNS-AJQTZOPKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 667.79, ALogP 4.48, HBA 7, HBD 3, PSA 154.47, QED 0.16
Compound (SMILES): CN(C)c1ccc(C(=O)NC2N=C(c3ccccc3F)c3ccccc3NC2=O)cc1
InChIKey: RRJLGYHZAPEZCP-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 416.46, ALogP 3.44, HBA 4, HBD 2, PSA 73.8, QED 0.68
Compound (SMILES): CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: JWCSIUVGFCSJCK-CAVRMKNVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.48, ALogP -1.13, HBA 12, HBD 4, PSA 206.3, QED 0.13
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1ncnc(Nc2ccc(C#N)cc2)n1
InChIKey: SRWPURYQLUYTFE-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase K103N mutant
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 341.38, ALogP 3.72, HBA 7, HBD 2, PSA 110.31, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: XDUYFOWMTMCCEI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 281.38, ALogP 1.28, HBA 5, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): CCN1c2ccccc2N(C)C(=O)c2cccnc21
InChIKey: QIBWCUCLHZVYNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 253.31, ALogP 2.83, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): S=C(NCCCc1c[nH]cn1)Nc1ccccc1
InChIKey: BZCQBQZXPUQAEQ-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 260.37, ALogP 2.33, HBA 2, HBD 3, PSA 52.74, QED 0.57
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCc1ccccc1
InChIKey: PFUUXZGURCXBQK-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 274.39, ALogP 2.01, HBA 2, HBD 3, PSA 52.74, QED 0.56
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCc2c(c3ccccc3n2Cc2ccc(O)cc2)C1
InChIKey: JLSKKNMEDAIQEI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 398.46, ALogP 4.3, HBA 4, HBD 2, PSA 65.7, QED 0.54
Compound (SMILES): CC(=O)Nc1nc2ccc(F)cc2n2c(C(F)(F)F)nnc12
InChIKey: KVBPPOHPVSAROZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 313.21, ALogP 2.39, HBA 5, HBD 1, PSA 72.18, QED 0.7
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIKey: XKXPMSXRABANAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.45, ALogP 3.3, HBA 7, HBD 1, PSA 74.24, QED 0.57
Compound (SMILES): CN1CCN(C2=Nc3cc(OS(C)(=O)=O)ccc3Nc3ccccc32)CC1
InChIKey: CCMSWCPOSSFEQM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards D1 CNS receptor of rat corpus striatum using [3H]SCH-23390 as radioligand
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 386.48, ALogP 2.41, HBA 7, HBD 1, PSA 74.24, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NC2N=C(c3ccccc3F)c3ccccc3NC2=O)cc1
InChIKey: QYWNMRNYQJYZOF-UHFFFAOYSA-N
Target: 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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 403.41, ALogP 3.38, HBA 4, HBD 2, PSA 79.79, QED 0.7
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccc(Cl)c1
InChIKey: HMFQHRNXSQVRSA-UHFFFAOYSA-N
Target: 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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.84, ALogP 3.89, HBA 3, HBD 2, PSA 70.56, QED 0.71
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccccc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: PAUVCXBRYIWFTM-UHFFFAOYSA-N
Target: 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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.87, ALogP 3.91, HBA 3, HBD 1, PSA 61.77, QED 0.72
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCNC(N)=O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QKUJLDUSHLWKBM-JUIILJOSSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
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 1.
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1544.82
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: XIXSIVOZTMCYOE-JQTYVFQESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
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 1.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1670.72
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCNC(N)=O)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QKUJLDUSHLWKBM-KVMFXWMESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
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 1.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1544.82
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccn3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: CUQQKEAZMNXDAZ-AJQTZOPKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 574.68, ALogP 5.34, HBA 4, HBD 3, PSA 115.39, QED 0.21
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccco3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: RDVHLMJRZJBHMF-XZWHSSHBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 563.65, ALogP 5.54, HBA 4, HBD 3, PSA 115.64, QED 0.21
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccsc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: PZBNHZOXFOMEDO-IOWSJCHKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 579.72, ALogP 6.01, HBA 4, HBD 3, PSA 102.5, QED 0.19
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccno3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: UVTGPXVPTNTUDR-URLMMPGGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 564.64, ALogP 4.94, HBA 5, HBD 3, PSA 128.53, QED 0.22
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: UKGIKHPFMXOGRF-MGRIXDKQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
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 1.
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1648.97
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: SYHQUPOPQRNSKD-SQQREMNGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
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 1.
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1485.8
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)C(C)C)CC2)CC1
InChIKey: VKQLNHVNHKXWJD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 116.68 nM (pChEMBL 6.929999828338623)
Descriptors: MW 510.7, ALogP 4.9, HBA 5, HBD 0, PSA 66.92, QED 0.53
Compound (SMILES): O=C(O)CNC(=O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2cccnc2)n1
InChIKey: QHOSDKDHULDMOD-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.31, ALogP 4.72, HBA 5, HBD 2, PSA 97.11, QED 0.43
Compound (SMILES): NC(=O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2ccccn2)n1
InChIKey: OYCJBDPYEJFYMO-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 409.28, ALogP 5.01, HBA 4, HBD 1, PSA 73.8, QED 0.52
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2cccnc2)n1
InChIKey: XFMAKVCFFOHWFZ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.26, ALogP 5.61, HBA 4, HBD 1, PSA 68.01, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2C1COC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1
InChIKey: JWGHBKKBCOBFMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV reverse transcriptase (HIV RT)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 475.18, ALogP 0.08, HBA 12, HBD 5, PSA 238.67, QED 0.32
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCS(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: LPVSOTPUVUUDBE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 741.9, ALogP 6.73, HBA 10, HBD 1, PSA 150.73, QED 0.09
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NC1CCCCC1
InChIKey: OUGIUBGDWBOQEZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), 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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 266.41, ALogP 2.14, HBA 2, HBD 3, PSA 52.74, QED 0.56
Compound (SMILES): Nc1nc2cc(F)ccc2n2cnnc12
InChIKey: KLDHLQZRLPHJPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 203.18, ALogP 1, HBA 5, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): CC(C)/N=C(\S)NCCCc1c[nH]cn1
InChIKey: IBEDDWFKTGPOKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 226.35, ALogP 1.63, HBA 2, HBD 3, PSA 53.07, QED 0.31
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIKey: FZOPOAUKSIMGRQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 594.8, ALogP 5.25, HBA 6, HBD 0, PSA 83.99, QED 0.34
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: FRPQVLGDJMCCIJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 580.77, ALogP 5.11, HBA 6, HBD 0, PSA 83.99, QED 0.37