lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2c(Oc3cc(C(=N)N)ccc3O)nc(Oc3cccc(C(=O)N(C)C)c3)nc2n1Cc1ccccc1
InChIKey: IKOPFZLRBYCQSH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibitory activity against human Coagulation factor X
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 537.58, ALogP 4.46, HBA 9, HBD 3, PSA 152.47, QED 0.19
Compound (SMILES): Cc1nc2c(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(C(=N)N)ccc3O)nc2n1Cc1ccccc1
InChIKey: XWONPVXAQKMKDM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibitory activity against human Coagulation factor X
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 537.58, ALogP 4.46, HBA 9, HBD 3, PSA 152.47, QED 0.19
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2cccc(C(=O)c3ccccc3)c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QMBGDORPEDAOLK-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 610.72, ALogP 6.88, HBA 8, HBD 1, PSA 115.65, QED 0.12
Compound (SMILES): CCc1nnc2c(N(C(C)=O)C(C)=O)nc3ccccc3n12
InChIKey: OKUWPQGMPZHRPE-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 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 297.32, ALogP 1.74, HBA 6, HBD 0, PSA 80.46, QED 0.72
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)c4cc(NC(=O)c5cc(NC(=O)CCCN(C)C)cn5COC)cn4COC)ccc3nc2-1
InChIKey: WSQJHFYTSYLJNG-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibit supercoil relaxation property of topoisomerase I.
Measurement: IC50 = 4818 nM (pChEMBL 5.320000171661377)
Descriptors: MW 824.89, ALogP 3.23, HBA 15, HBD 4, PSA 209.51, QED 0.08
Compound (SMILES): COC(=O)CCCCn1c2c(c3ccccc31)CCN(C(=O)c1ccc(O)cc1)C2
InChIKey: UOKCHPKAWHMZFR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Staphylococcus aureus Enoyl-[acyl-carrier-protein] reductase was determined
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 406.48, ALogP 3.89, HBA 5, HBD 1, PSA 71.77, QED 0.5
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21
InChIKey: ATZKJWWUDVCPPQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.51, ALogP 3.81, HBA 5, HBD 2, PSA 103.86, QED 0.39
Compound (SMILES): CCCCCc1ccc(C(=O)NC2N=C(c3ccccc3F)c3ccccc3N(C)C2=O)cc1
InChIKey: PWMMVCOAZIQYGS-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 457.55, ALogP 5.13, HBA 3, HBD 1, PSA 61.77, QED 0.5
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCC2(C[C@@H]1N1CCCC1)OCCO2
InChIKey: NFIYELFTWUFXOM-OALUTQOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu from guinea pig brain membranes using [3H]naloxone as radioligand
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 427.37, ALogP 3.75, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): CCCN1CCC[C@H]2c3cccc(O)c3CC[C@H]21
InChIKey: ANYSYRVXKLTFPB-DZGCQCFKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): S=C(NCCCCc1c[nH]cn1)NC1CCCCC1
InChIKey: UWFZTDNPEGTXAY-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 280.44, ALogP 2.53, HBA 2, HBD 3, PSA 52.74, QED 0.55
Compound (SMILES): CCN1c2cccc(C)c2N(Cc2ccccc2)C(=O)c2cccnc21
InChIKey: NVUGXFSBZUEHKT-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 343.43, ALogP 4.71, HBA 3, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): C#CCN1c2ncccc2C(=O)N(C)c2cccnc21
InChIKey: AIKOKMWUXHZPSY-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 264.29, ALogP 1.84, HBA 4, HBD 0, PSA 49.33, QED 0.74
Compound (SMILES): C=CCN1c2ncccc2C(=O)N(C)c2cccnc21
InChIKey: YEPOJOKBYRTORM-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 266.3, ALogP 2.39, HBA 4, HBD 0, PSA 49.33, QED 0.78
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCCc2cccc3ccccc23)CC1
InChIKey: VRWYRMFZKQAXPQ-PXJZQJOASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 562.71, ALogP 3.9, HBA 5, HBD 2, PSA 110.26, QED 0.34
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccc3ccccc3c2)CC1
InChIKey: LSNAYDZARICVGA-IAPPQJPRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 548.68, ALogP 3.51, HBA 5, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: VYNIUBZKEWJOJP-UNMCSNQZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Binding affinity for progesterone 17-alpha,20-lyase
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CCCCC2)c2ncccc21
InChIKey: ILXXHGRYZDBQNZ-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 308.39, ALogP 3.54, HBA 4, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: VYNIUBZKEWJOJP-IFMALSPDSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64654
Assay: Inhibition of lanosterol 14-alpha-demethylase of rat hepatic microsomes
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Nc1ccc(SC[C@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: VYNIUBZKEWJOJP-IRLDBZIGSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64654
Assay: Apparent Ki for rat Lanosterol 14-alpha demethylase
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): C#CN1c2ccccc2N(C)C(=O)c2cccnc21
InChIKey: HJPOBUOHMVLNAD-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 249.27, ALogP 2.4, HBA 3, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): O=C1Nc2cccnc2N(C2CCCC2)c2ncccc21
InChIKey: CMRDFJSGFJQBNO-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 280.33, ALogP 3.12, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(CCCc3ccccc3)cc2)CC1
InChIKey: WYGJQXPPZGICFJ-SXOMAYOGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 546.67, ALogP 3.04, HBA 5, HBD 2, PSA 110.26, QED 0.49
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: FYVVIEIXYWNGDL-VPUSJEBWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 548.64, ALogP 2.37, HBA 6, HBD 2, PSA 119.49, QED 0.49
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCC(=O)Nc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: FVTLWMVHJCFCJX-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 6.9, HBA 9, HBD 2, PSA 145.69, QED 0.12
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCC(=O)Nc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: PBNKWFOVOSXATB-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 720.86, ALogP 7.29, HBA 9, HBD 2, PSA 145.69, QED 0.09
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)CCCOC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: ATVZZAXDSVBSGX-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 791, ALogP 8.48, HBA 9, HBD 1, PSA 136.9, QED 0.07
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IYWDGVNLLWLWKC-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 610.72, ALogP 6.88, HBA 8, HBD 1, PSA 115.65, QED 0.12
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)c1ccc(COC(=O)c2c(CC)nc(CCC)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1
InChIKey: XYDYLGJCXRWTMO-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 695.87, ALogP 8.09, HBA 8, HBD 1, PSA 118.89, QED 0.1
Compound (SMILES): CCc1nnc2c(N[C@@H](C)Cc3ccccc3)nc3ccc(Cl)cc3n12
InChIKey: VYSOQFHBLYECOM-ZDUSSCGKSA-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 365.87, ALogP 4.54, HBA 5, HBD 1, PSA 55.11, QED 0.56
Compound (SMILES): CC(C)Nc1nc2cc(F)c(F)cc2n2cnnc12
InChIKey: UOYMWQJPVWUNBD-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 263.25, ALogP 2.38, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): CC(C)Nc1nc2ccc(F)cc2n2cnnc12
InChIKey: GCAZKZDIOGTMKL-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 245.26, ALogP 2.24, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3cccc(O)c3)c3ccccc23)C1
InChIKey: PURKDPDGYFFSOV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Staphylococcus aureus Enoyl-[acyl-carrier-protein] reductase was determined
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 398.46, ALogP 4.3, HBA 4, HBD 2, PSA 65.7, QED 0.54
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccccc3)c3ccccc23)C1
InChIKey: QDFMACRGINWYFW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Staphylococcus aureus Enoyl-[acyl-carrier-protein] reductase was determined
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.46, ALogP 4.59, HBA 3, HBD 1, PSA 45.47, QED 0.56
Compound (SMILES): COC(=O)Cn1c2c(c3ccccc31)CCN(C(=O)c1ccc(O)cc1)C2
InChIKey: SXMHDYRUGCLEBU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Staphylococcus aureus Enoyl-[acyl-carrier-protein] reductase was determined
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 364.4, ALogP 2.72, HBA 5, HBD 1, PSA 71.77, QED 0.73
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(C(F)(F)F)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: XKDCRXFJHGOCJK-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.41, ALogP 4.41, HBA 3, HBD 1, PSA 61.77, QED 0.59
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(C(=O)c1ccc(O)cc1)C2
InChIKey: HULPDUSLVKXARL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Staphylococcus aureus Enoyl-[acyl-carrier-protein] reductase was determined
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.37, ALogP 3.08, HBA 3, HBD 1, PSA 45.47, QED 0.75
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(N)=O
InChIKey: JGQHJNHOTSHMQR-JYZGIZETSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Functional activity at the mouse melanocortin 1 receptor
Measurement: EC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 1265.4
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-MWENBVLMSA-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 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1485.8
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: MTMPCPNOILQDFF-YQQYPUKXSA-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 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1443.72
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(-c3n[nH]c(N)n3)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: PPGNOEGUZVQNDQ-QLOVBTAGSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1496.74
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21
InChIKey: NIQAYAGJQYCQNK-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 426.45, ALogP 3.88, HBA 3, HBD 2, PSA 77.56, QED 0.52
Compound (SMILES): CN(C(=O)NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccccc1
InChIKey: BCAYFVWDGNYAJC-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.43, ALogP 3.79, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): CCc1nnc2c(NC(C)=O)nc3ccc(Cl)cc3n12
InChIKey: IUMQLSKNEMATAI-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 289.73, ALogP 2.45, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): CCN1c2cccc(C)c2N(C)C(=O)c2cccnc21
InChIKey: XZKUDZNOAWQGAL-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 267.33, ALogP 3.14, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): Cc1cccc2c1NC(=O)c1cccnc1N2
InChIKey: GXHCCZBZTJWGDT-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 225.25, ALogP 2.7, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CN1C(=O)c2cccnc2N(CC(=O)O)c2ccccc21
InChIKey: LAUVNIKSFKNPAZ-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 283.29, ALogP 1.89, HBA 4, HBD 1, PSA 73.74, QED 0.91
Compound (SMILES): CN(C)C(=O)CN1C(=O)c2cccnc2Nc2ccccc21
InChIKey: AIIHMJGXEGXMJG-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 296.33, ALogP 1.87, HBA 4, HBD 1, PSA 65.54, QED 0.92
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1Cl
InChIKey: HQGAUHGLDUZZOL-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 374.84, ALogP 4.98, HBA 6, HBD 2, PSA 97.42, QED 0.67
Compound (SMILES): CCCCCCP(=O)(O)COc1ccc(CCNC[C@H](O)COc2ccc(O)c3c2CCC(=O)N3)cc1
InChIKey: OYCJUQCGJCLQEL-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist efficacy for human Beta-3 adrenergic receptor expressed in chinese hamster ovary cells
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 534.59, ALogP 4.04, HBA 7, HBD 5, PSA 137.35, QED 0.12
Compound (SMILES): CC(C)Nc1nc2cc(F)ccc2n2cnnc12
InChIKey: WBKZPGMGAPLJGR-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 245.26, ALogP 2.24, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cc1
InChIKey: NPPFDXWLDXFLDU-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 458.93, ALogP 3.11, HBA 8, HBD 2, PSA 110.51, QED 0.39
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)c4cc(NC(=O)CCCN(C)C)cn4COC)ccc3nc2-1
InChIKey: ZSMCYFPCVZXTLY-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibit supercoil relaxation property of topoisomerase I.
Measurement: IC50 = 2602 nM (pChEMBL 5.579999923706055)
Descriptors: MW 672.74, ALogP 2.57, HBA 12, HBD 3, PSA 166.25, QED 0.13
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: ZIHRAPFYJSDXSV-GSUAPFLGSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 1523.81
Compound (SMILES): CCN(CC)C(=N)NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC1=O
InChIKey: KQECKNLMOCTCPM-OKICCPFZSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1493.82
Compound (SMILES): O=[N+]([O-])c1ccc(CC2=NCCN2)cc1
InChIKey: YVRQVZDDBLLPEQ-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 205.22, ALogP 1.14, HBA 4, HBD 1, PSA 67.53, QED 0.59
Compound (SMILES): C[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: SPQYFKZBWJXPTC-PFRDHEKVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 286.46, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: FHCLUARBHKHIQK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.32, ALogP 4.02, HBA 3, HBD 1, PSA 61.77, QED 0.66
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: IARGFZHXWHLMNG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.49, ALogP 2.46, HBA 8, HBD 2, PSA 110.51, QED 0.42
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C#N)cc1C
InChIKey: YALKQTNPKCPCSL-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.42, ALogP 4.63, HBA 6, HBD 2, PSA 97.42, QED 0.71
Compound (SMILES): CCN1C(=O)c2cccnc2N(CC)c2cccc(C)c21
InChIKey: FEMGNWBTFJZOSL-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.36, ALogP 3.53, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CCN1c2cc(C(F)(F)F)ccc2N(C)C(=O)c2cccnc21
InChIKey: SNZNEMLKKGAZGA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 321.3, ALogP 3.85, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): CCCc1nc(CNC(=O)OC(C)(C)C)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CLEHJTRAGJJQHS-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 517.59, ALogP 4.45, HBA 8, HBD 3, PSA 147.91, QED 0.29
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2ccccc2)n1
InChIKey: DUZSYBIDFHTHGJ-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 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 409.27, ALogP 6.21, HBA 3, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2ccccn2)n1
InChIKey: WEHXTYFZRAPTMR-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.26, ALogP 5.61, HBA 4, HBD 1, PSA 68.01, QED 0.48
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2cccc(C(=O)N(c3ccccc3)c3ccccc3)c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LPEIMGJKTRWYBQ-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 701.83, ALogP 8.63, HBA 8, HBD 1, PSA 118.89, QED 0.12
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(Br)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: ARRVGGQZILZZEJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 466.31, ALogP 4.16, HBA 3, HBD 1, PSA 61.77, QED 0.63
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: UZDORQWMYRRLQV-JHOUSYSJSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 573.69, ALogP 5.95, HBA 3, HBD 3, PSA 102.5, QED 0.19
Compound (SMILES): Brc1ccc(CC2=NCCN2)cc1
InChIKey: OVVBCXBJCFCPLW-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 239.12, ALogP 1.99, HBA 2, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): CCCCc1ccc(CC2=NCCN2)cc1
InChIKey: JNODHUSWOAICHH-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 216.33, ALogP 2.57, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): CCc1nnc2c(NC(C)=O)nc3cc(Cl)c(Cl)cc3n12
InChIKey: LVJPURZBQCVJLP-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 324.17, ALogP 3.11, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): CCCCCCCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: ULWNKRZBEQGCRF-XPDTZVJUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 384.65, ALogP 7.89, HBA 1, HBD 0, PSA 17.07, QED 0.32
Compound (SMILES): CCCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: XMTVISLAECGBLA-ABKQQUAMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 342.57, ALogP 6.71, HBA 1, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): Nc1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1
InChIKey: LRPNXHZUZLOHJT-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 397.48, ALogP 4.18, HBA 4, HBD 2, PSA 71.49, QED 0.51
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)C1Cc2ccccc2N1
InChIKey: OAJOQLLFRSQRTN-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.45, ALogP 2.96, HBA 4, HBD 3, PSA 82.59, QED 0.64
Compound (SMILES): CC(=O)NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: FODYDAHPOMAFJC-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.32, ALogP 2.08, HBA 3, HBD 2, PSA 70.56, QED 0.89
Compound (SMILES): O=C(c1ccccc1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: AKSNDKQKLRYZHT-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 398.46, ALogP 4.3, HBA 4, HBD 2, PSA 65.7, QED 0.54
Compound (SMILES): CNc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIKey: QRVFCDZIXUSSOW-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 411.51, ALogP 4.64, HBA 4, HBD 2, PSA 57.5, QED 0.51
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N(C)C)c2)c1F
InChIKey: WBQTWIMCPJDTPA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 426.42, ALogP 4.24, HBA 5, HBD 2, PSA 101.53, QED 0.45
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccc(C(=O)c3ccccc3)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: USLVIACTTHBFSC-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 610.72, ALogP 6.88, HBA 8, HBD 1, PSA 115.65, QED 0.12
Compound (SMILES): Cc1cc(C)c2c(n1)Nc1ccccc1C(=O)N2
InChIKey: NEJSZRPFHKBQHV-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 3.01, HBA 3, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): Cc1ccc2c(n1)Nc1ccccc1C(=O)N2
InChIKey: DBDHTERUDQUZDQ-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 225.25, ALogP 2.7, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): COc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIKey: WURKOHONKFWQNR-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 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 283.35, ALogP 0.51, HBA 6, HBD 2, PSA 79.79, QED 0.82
Compound (SMILES): COc1ccc(SC)c(NCC2=NCCN2)c1
InChIKey: NMTCRDZBJDXVCH-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 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 251.35, ALogP 1.83, HBA 5, HBD 2, PSA 45.65, QED 0.78
Compound (SMILES): CSc1c(F)cccc1NCC1=NCCN1
InChIKey: QJUBRJKAGWBYDR-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 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCc2ccccc2)cc1
InChIKey: ZKRRGXRLWZULSD-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 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 769.92, ALogP 8.36, HBA 9, HBD 1, PSA 133.66, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC)cc1
InChIKey: QNRHKXJSLWIGRL-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 679.8, ALogP 6.75, HBA 9, HBD 1, PSA 133.66, QED 0.11
Compound (SMILES): CCCc1nc(CC)c(C(=O)NCc2ccccc2[S+]([O-])c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: WKLNGIAELVFRKF-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 772.97, ALogP 7.81, HBA 8, HBD 2, PSA 142.45, QED 0.1
Compound (SMILES): CCCc1nc(CC)c(C(=O)NCc2ccccc2Sc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: XIENNQKFBNHYTB-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 756.97, ALogP 8.79, HBA 8, HBD 2, PSA 119.39, QED 0.1
Compound (SMILES): CCN1c2ccccc2N(C)C(=O)c2cc(Cl)cnc21
InChIKey: ONVGVODGEJVTBH-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 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 287.75, ALogP 3.48, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(N(C)CC(=O)O)c2F)c1
InChIKey: SJXRMUMLUCMWJJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibitory activity against human Coagulation factor X
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 515.47, ALogP 3.16, HBA 8, HBD 4, PSA 162.3, QED 0.25
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)nc3c2NC(=O)CN3)c1
InChIKey: PILHGSGBSPLDRI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibitory activity against human Coagulation factor X
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 463.45, ALogP 2.12, HBA 9, HBD 5, PSA 175.78, QED 0.27
Compound (SMILES): CCN1C(=O)c2ccccc2N(CC)c2ncccc21
InChIKey: KTFNVVFLPNSVAX-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 267.33, ALogP 3.22, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C(F)(F)F)cc1
InChIKey: HMFUVLYLTGOWME-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 423.39, ALogP 4.25, HBA 3, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(SC(F)(F)F)cc1
InChIKey: VMSJPXJCUPASLN-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.46, ALogP 4.84, HBA 4, HBD 2, PSA 70.56, QED 0.55
Compound (SMILES): CCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: FACSJNDEAKXXDF-CSUYMXGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 314.51, ALogP 5.93, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CN1C(=O)C(NC(=O)c2cccc(Br)c2)N=C(c2ccccc2F)c2ccccc21
InChIKey: PSNAHSRRFJSWQU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 466.31, ALogP 4.16, HBA 3, HBD 1, PSA 61.77, QED 0.63
Compound (SMILES): Oc1cccc(C2=CSC3=Nc4ccccc4CN23)c1
InChIKey: FMVGAMNBEWTNFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 280.35, ALogP 3.94, HBA 4, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1F
InChIKey: YXTFWWJTCDDZKP-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 581.66, ALogP 4.29, HBA 9, HBD 2, PSA 128.95, QED 0.25
Compound (SMILES): CCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RVXJRHYYTDDLLK-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 549.64, ALogP 3.76, HBA 9, HBD 2, PSA 128.95, QED 0.28
Compound (SMILES): CCN1C(=O)c2cccc(C)c2N(CC)c2ncccc21
InChIKey: IQKVTEOEVNQTDY-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 281.36, ALogP 3.53, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CCCCN(CCCC)C(=O)CCCOC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UIDVMENBFYCELV-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 613.81, ALogP 6.66, HBA 8, HBD 1, PSA 118.89, QED 0.1
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2cccc(C(=O)c3ccccc3)c2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: TUQUNPUEMOPNAX-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 753.89, ALogP 8.3, HBA 9, HBD 1, PSA 133.66, QED 0.08
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2C(=O)c2ccccc2)c(F)c1
InChIKey: QLMPKYMPDFHNLL-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 739.87, ALogP 8.06, HBA 9, HBD 1, PSA 133.66, QED 0.06
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: RHPYOBNZBPQRBD-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 753.89, ALogP 8.3, HBA 9, HBD 1, PSA 133.66, QED 0.08
Compound (SMILES): CCN1c2ccc(C)cc2C(=O)N(C)c2cccnc21
InChIKey: FVWGHCOXOCWOOO-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 267.33, ALogP 3.14, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): CCN1c2ccc([N+](=O)[O-])cc2N(C)C(=O)c2cccnc21
InChIKey: BBJBXDHNIWTOOR-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 298.3, ALogP 2.74, HBA 5, HBD 0, PSA 79.58, QED 0.63
Compound (SMILES): CCN1c2ccccc2N(C)C(=O)c2ccc(F)nc21
InChIKey: CHJTZZANMQPXIY-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 271.3, ALogP 2.97, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): COc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIKey: WMIKQXUOHFPGBF-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 412.49, ALogP 4.6, HBA 4, HBD 1, PSA 54.7, QED 0.53
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: ADXYEWMDAGIULV-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.46, ALogP 4.3, HBA 4, HBD 2, PSA 65.7, QED 0.54
Compound (SMILES): O=C(c1cccc(O)c1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: LWHRMBIWUGECPV-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 398.46, ALogP 4.3, HBA 4, HBD 2, PSA 65.7, QED 0.54
Compound (SMILES): CC1(C(=O)NC2N=C(c3ccccc3F)c3ccccc3NC2=O)C=Cc2ccccc21
InChIKey: BTVYHNUNRZRDGJ-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 425.46, ALogP 4.04, HBA 3, HBD 2, PSA 70.56, QED 0.66