lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCl
InChIKey: RFAHYFCQZDZXLP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 231.66, ALogP 1.03, HBA 3, HBD 0, PSA 54.45, QED 0.54
Compound (SMILES): Cn1nnnc1SCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: NCIOXOHZEJQLKN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 311.35, ALogP 0.1, HBA 8, HBD 0, PSA 98.05, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCCCCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1
InChIKey: YAUCOUNOTPNEJH-SDNWHVSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 472.63, ALogP 5.31, HBA 3, HBD 3, PSA 77.23, QED 0.28
Compound (SMILES): CCCN1CCc2cc3c(cc2[C@H]1Cc1ccccc1)OCO3
InChIKey: SBYWPUOEYZOXNN-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]-SCH- 23390 binding to the rat striatal membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.41, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): c1ccc(C[C@H]2NCCc3cc4c(cc32)OCO4)cc1
InChIKey: NURSVUHOJCWBJE-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]-SCH- 23390 binding to the rat striatal membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 2.84, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)c2cc(C)ccc2NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: KSRYPECOBMELJB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.95, ALogP 6.38, HBA 4, HBD 2, PSA 67.43, QED 0.37
Compound (SMILES): COc1ccc2c(NC(=O)OCc3ccccc3)cc(-c3ccccc3)nc2c1
InChIKey: KQWRIXZGHXMJBT-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 8133 nM (pChEMBL 5.090000152587891)
Descriptors: MW 384.44, ALogP 5.66, HBA 4, HBD 1, PSA 60.45, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: WFGFEOLNELJISV-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 338.41, ALogP 4.83, HBA 2, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): CC(C)CC(NC(=O)C(O)c1ccccc1Oc1ccccc1)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: WAPQNDYNPYRSOA-RWPUFGIXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 847.96, ALogP 2.6, HBA 10, HBD 9, PSA 269.79, QED 0.06
Compound (SMILES): COC(=N)NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: NUTUALRYAQMLKN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 299.14, ALogP 1.56, HBA 5, HBD 3, PSA 99.48, QED 0.57
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(OC)c(N)c1
InChIKey: NTLJVGBOSYUWOV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 259.29, ALogP 0.14, HBA 6, HBD 3, PSA 114.5, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: OFADXNWQLHHILF-MKJPSSTNSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1390.61
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: OFADXNWQLHHILF-BMPPRIHTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1390.61
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=O)C2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: QDLLFRHBOIEMNU-SKCDSABHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.68, ALogP 2.33, HBA 7, HBD 5, PSA 183.78, QED 0.18
Compound (SMILES): C=C(C(=O)OC)[C@H]1C[C@H](OC(C)=O)C2=C[C@@H](C[C@]3(C)O[C@H]3c3cc(C)c(o3)[C@@H]1OC(C)=O)OC2=O
InChIKey: DORQEQXBYZYXMV-PNCPNADGSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 488.49, ALogP 2.94, HBA 10, HBD 0, PSA 130.87, QED 0.27
Compound (SMILES): C=C(C)[C@H]1C[C@H](OC(C)=O)C2=C[C@@H](C[C@]3(C)O[C@H]3c3cc(C)c(o3)[C@@H]1OC(C)=O)OC2=O
InChIKey: BSRQZDCQSDYEKJ-SQDRVSCESA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 444.48, ALogP 3.79, HBA 8, HBD 0, PSA 104.57, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: RDHOXNIISYJWDG-JLHYYAGUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.58, ALogP 5.05, HBA 3, HBD 3, PSA 68.36, QED 0.33
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)NCCCCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1
InChIKey: HGEZURWKWAYCLS-NTCAYCPXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.65, ALogP 5.41, HBA 3, HBD 2, PSA 51.37, QED 0.32
Compound (SMILES): CCCN1CCc2cc(O)c(O)cc2[C@@H]1Cc1ccccc1
InChIKey: PEMATAWWKGESSC-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]-SCH- 23390 binding to the rat striatal membranes
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 297.4, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.85
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: IIDLMAINNMJNSY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 244.23, ALogP -0.23, HBA 5, HBD 3, PSA 139.18, QED 0.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: NZHGVSXUXPUSSW-MOKIQISBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1291.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)C(=O)O
InChIKey: RZFPIBJWIBMEAU-YRVFCXMDSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 948.18, ALogP 0.87, HBA 12, HBD 13, PSA 299.96, QED 0.03
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N=C(N)N)cccc12
InChIKey: YETCWXNXBMPHBN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 292.36, ALogP 0.87, HBA 3, HBD 2, PSA 101.78, QED 0.65
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(NC(=O)C2CCCN2C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: NNMPILZZNJWCRN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 523.59, ALogP 1.36, HBA 8, HBD 4, PSA 174.83, QED 0.33
Compound (SMILES): CC(C)CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: NILOMIOLUGKZLK-PTEZTIOZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 815.97, ALogP 2.99, HBA 8, HBD 8, PSA 240.33, QED 0.07
Compound (SMILES): COc1ccc2c(C(=O)NCc3ccccc3)cc(C)nc2c1
InChIKey: JMBXIUPMEBVRGL-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 306.37, ALogP 3.48, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@H]1[C@H](O)[C@@H](O)[C@@H](O)CN1O
InChIKey: WHHIULQWLVQIEP-LHEWDLALSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity of compound against tyrosyl tRNA synthetase from Staphylococcus aureus was determined
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 385.37, ALogP -3.01, HBA 9, HBD 8, PSA 196.81, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: OFADXNWQLHHILF-NCNURNIHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 1390.61
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChIKey: ULFRLSNUDGIQQP-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 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2C1C(O)C(O)C(CO)C1O
InChIKey: LXVAIWUZNZMMBB-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.27, ALogP -2.35, HBA 9, HBD 5, PSA 150.54, QED 0.41
Compound (SMILES): O=C1c2c(-c3ccccc3)cccc2S(=O)(=O)N1CSc1nnnn1-c1ccccc1
InChIKey: HKNMOISSFZNBRG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.52, ALogP 3.22, HBA 8, HBD 0, PSA 98.05, QED 0.43
Compound (SMILES): C=C1C(CO)C(O)C(O)C1n1cnc2c(N)ncnc21
InChIKey: REGXGANNNMTWAW-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 277.28, ALogP -1.15, HBA 8, HBD 4, PSA 130.31, QED 0.51
Compound (SMILES): CC(C)(C)c1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: IKOIUKCRVUDMIF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.53, ALogP 2.85, HBA 8, HBD 0, PSA 98.05, QED 0.59
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1ccccc1
InChIKey: FXGIDODTRRIPTL-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 2581 nM (pChEMBL 5.590000152587891)
Descriptors: MW 430.89, ALogP 5.2, HBA 4, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): COC(=O)C(NC(=O)c1nc(-c2ccccc2)cc2ccccc12)c1ccccc1
InChIKey: KYTOTOFXLWUDOF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 4.55, HBA 4, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)cc1)[C@H]1CCCN1.Cl
InChIKey: UFWZWFNSAOLQPJ-MNMPKAIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 253.73, ALogP 2.35, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)N=C(N)N)cc2)cc1
InChIKey: YZEIJACSIWBHRG-VHEBQXMUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 346.42, ALogP 2.13, HBA 5, HBD 2, PSA 126.5, QED 0.49
Compound (SMILES): N=C(N)NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: ZXFAPUBBUAPSPA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 284.12, ALogP 0.87, HBA 4, HBD 4, PSA 116.27, QED 0.48
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: PVNQAXDNDZYXIW-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.46, ALogP 2.06, HBA 5, HBD 3, PSA 118.63, QED 0.58
Compound (SMILES): COC(=O)C(NC(=O)c1c2c(nc3ccccc13)-c1ccccc1CC2)c1ccccc1
InChIKey: UFGKYXQJYBSGBA-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 422.48, ALogP 4.64, HBA 4, HBD 1, PSA 68.29, QED 0.49
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3ncnn3C)cc12
InChIKey: NOKSXBRHWWPFDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding activity against 5-hydroxytryptamine 3 receptor from rat cortex homogenate using [3H]-Q-ICS 205-930 as radioligand.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.38, ALogP 1.99, HBA 4, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)OCCN1CCCC1
InChIKey: CYVORFBBJKNNDO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was tested for its binding affinity against sigma 1 opioid receptor using 3[H](+)-pentazocine as radioligand
Measurement: Ki = 4.89 nM (pChEMBL 8.3100004196167)
Descriptors: MW 302.2, ALogP 3.17, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1nc2ccccc2o1
InChIKey: JXKIQCQCLAGPMT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 552.79, ALogP 9.62, HBA 5, HBD 1, PSA 57.95, QED 0.1
Compound (SMILES): CCC(CC)c1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: MBXYNQQKHQJJGU-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Apparent binding constant Ki=Kon/Koff
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 443.55, ALogP 3.46, HBA 8, HBD 0, PSA 98.05, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC2C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1
InChIKey: CRTLSSIDGMDXJH-SKCDSABHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 655.76, ALogP 1.19, HBA 7, HBD 5, PSA 223.22, QED 0.16
Compound (SMILES): CCC(C)c1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: UHUIYQVVRQZLAU-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Apparent binding constant Ki=Kon/Koff
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.53, ALogP 3.07, HBA 8, HBD 0, PSA 98.05, QED 0.56
Compound (SMILES): Cn1cc(C2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c2cc(O)ccc21
InChIKey: MCZPYPFSNHBWJO-UXBLZVDNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 514.5, ALogP 6.37, HBA 4, HBD 2, PSA 57.5, QED 0.26
Compound (SMILES): COC(=O)[C@H](c1ccc(C)cc1)[C@@H]1CCCN1.Cl
InChIKey: SAUXBWJDDPLNFC-JHEYCYPBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 233.31, ALogP 2, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COC(=O)[C@H](c1ccc(C)cc1)[C@H]1CCCN1.Cl
InChIKey: SAUXBWJDDPLNFC-OJERSXHUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 233.31, ALogP 2, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@@H]1CCCN1.Cl
InChIKey: UODKJEPJNGXWEX-ZVWHLABXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 219.28, ALogP 1.7, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): N[C@@H](C/C(=C\C1CCCC1)C(=O)O)C(=O)O
InChIKey: AJMWCKDQKGZAFA-QRJSTWQJSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 227.26, ALogP 0.99, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): CCC(=O)NCCCc1cccc(OC)c1
InChIKey: VVTCACGOXCPEPB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human melatonin MT1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 221.3, ALogP 2.15, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COc1cccc(CCCNC(C)=O)c1
InChIKey: LOVJFNACINEBJW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human melatonin MT1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 207.27, ALogP 1.76, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: LQOLIRLGBULYKD-JKIFEVAISA-N
Target: Efflux transporter (SINGLE PROTEIN), Salmonella newport
UniProt: Q3S5C3
Assay: Inhibition of Salmonella enterica serotype Newport AM17274 cephalosporinase CMY-31 by UV spectrophotometer in presence of 100 uM of cephalothin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
InChIKey: RPFYDENHBPRCTN-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-60 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 392.37, ALogP 1.81, HBA 8, HBD 1, PSA 99.88, QED 0.49
Compound (SMILES): CCCCC1(CCCC)CC[C@H]2CC(=O)N[C@H](CO)C[C@]2(C)C1
InChIKey: CUVHDZLGDFJHNN-JENIJYKNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant Protein kinase C alpha
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.52, ALogP 4.43, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)/C(Cc1cc(OC)c(OC)c(OC)c1)=C(\C(=O)[O-])c1ccc2nsnc2c1.[Na+]
InChIKey: GPJZMKOGHIRKMC-XWASNXTISA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 520.56, ALogP 4.69, HBA 9, HBD 1, PSA 117.07, QED 0.23
Compound (SMILES): CCCCc1nc2cccc(CC(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IBWIQETZJNZLNV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 466.55, ALogP 4.9, HBA 6, HBD 2, PSA 109.58, QED 0.32
Compound (SMILES): CCCCc1nc2cccc(CC(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UBJNXXQPJTWYNV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.6, ALogP 5.38, HBA 7, HBD 1, PSA 98.58, QED 0.26
Compound (SMILES): CCOC(=O)C1CCCCN1C(=O)C(=O)OC
InChIKey: OXQRLSIUMBHZJR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 243.26, ALogP 0.1, HBA 5, HBD 0, PSA 72.91, QED 0.51
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc(F)c(F)c2)CC1
InChIKey: CEBCZNYBCKWKKI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1B adrenergic receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 554.55, ALogP 2.76, HBA 7, HBD 2, PSA 117.28, QED 0.53
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1Cl.[Na+]
InChIKey: MDBOQGSHFALIPE-IJVOEZGUSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 555.01, ALogP 5.34, HBA 9, HBD 1, PSA 117.07, QED 0.2
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1C.[Na+]
InChIKey: HWADJYGZJGPPID-VQFXXQHUSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 534.59, ALogP 5, HBA 9, HBD 1, PSA 117.07, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O
InChIKey: RQPALADHFYHEHK-JKMUOGBPSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 233.23, ALogP -0.76, HBA 7, HBD 3, PSA 110.08, QED 0.56
Compound (SMILES): CCCCc1nc2cccc(O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VXTQGEHBJOEDPJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.51, ALogP 4.98, HBA 6, HBD 2, PSA 92.51, QED 0.38
Compound (SMILES): CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccccn1)CC(C)C
InChIKey: OORGRLDXMMAWSI-OQHSHRKDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.56, ALogP 3.03, HBA 4, HBD 4, PSA 115.98, QED 0.38
Compound (SMILES): CCCCc1nc2cccc(C)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZPXBZHWVBYCLIX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 422.54, ALogP 5.58, HBA 5, HBD 1, PSA 72.28, QED 0.37
Compound (SMILES): CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)CC(C)C
InChIKey: YZDALJROFHNCEI-FWJOYPJLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.45, ALogP 2.08, HBA 3, HBD 4, PSA 111.29, QED 0.54
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc3nonc3c2)CC1
InChIKey: VOXOJYXJGWUWQI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1B adrenergic receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 574.59, ALogP 2.41, HBA 10, HBD 2, PSA 156.2, QED 0.32
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc3c(c2)OCO3)CC1
InChIKey: UPQSZPLHQOSKNY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1B adrenergic receptor
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 576.61, ALogP 2.6, HBA 9, HBD 2, PSA 135.74, QED 0.38
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)c1ccc[nH]1)CC(C)C
InChIKey: WGYOZKBKTQRASH-IERDGZPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 422.53, ALogP 3.2, HBA 3, HBD 4, PSA 106.85, QED 0.38
Compound (SMILES): COc1cc(C/C(C(=O)c2cc(OC)c(OC)c(OC)c2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
InChIKey: YGVDKSGRKZWQOE-OYEQKBROSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 580.62, ALogP 4.71, HBA 11, HBD 1, PSA 135.53, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCNC(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: BDYHQWUWGLFSBM-MCTJEOJPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 504.54, ALogP 0.09, HBA 6, HBD 8, PSA 223.8, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: ZFZVYSICUUKDOM-NAWCWAQPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 490.52, ALogP -0.3, HBA 6, HBD 8, PSA 223.8, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@H]1CCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: OSSXZMGUOCXWFB-QOYWWYNISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.56, ALogP 0.18, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc(F)c(F)c2)CC1
InChIKey: MMQFQBJKZBLBRZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1B adrenergic receptor
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 582.6, ALogP 3.54, HBA 7, HBD 2, PSA 117.28, QED 0.36
Compound (SMILES): COc1cc(C/C(C(=O)c2ccc3c(c2)CCO3)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
InChIKey: QEZOQHMMPAHTDD-VQFXXQHUSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 532.57, ALogP 4.62, HBA 9, HBD 1, PSA 117.07, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)[O-])O1
InChIKey: SPDGRWIGMIHIAC-GGAORHGYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Compound was evaluated for its ability to inhibit carnitine palmitoyltransferase I activity in intact mitochondria from rat liver
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 399.62, ALogP 3.77, HBA 4, HBD 1, PSA 69.59, QED 0.32
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: HIHREGWKLSZLHJ-HRDYMLBCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 288.37, ALogP 0.13, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)ccc1Cl
InChIKey: JQRGJVWZKKOZLI-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 443.87, ALogP -0.36, HBA 6, HBD 5, PSA 184.34, QED 0.35
Compound (SMILES): CCN(CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)/C=C/c1ccc(NC(=N)N)cc1
InChIKey: CWVQODLQZGJANH-DWRXGZBISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 518.57, ALogP 0.43, HBA 6, HBD 7, PSA 215.01, QED 0.1
Compound (SMILES): COc1cc(C/C(C(=O)c2ccc3c(c2)OCO3)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
InChIKey: VYUQSMXSBXMIDM-IJVOEZGUSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 534.55, ALogP 4.41, HBA 10, HBD 1, PSA 126.3, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: AKSMLLXRBFIIDE-QEJZJMRPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.47, ALogP 1.36, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cccnc3)C(=O)OC2)cc1
InChIKey: BPJSCCVQEPCKGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human whole cells (CHO) Prostaglandin G/H synthase 2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 315.35, ALogP 1.95, HBA 5, HBD 0, PSA 73.33, QED 0.81
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Plasma renin inhibitory activity was evaluated in lyophilized human plasma with 0.1%EDTA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 685.9, ALogP 1.47, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): Clc1cc(Cl)c2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: YXYXCYQIHJLUHU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine (Eq) Butyrylcholinesterase
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 561.6, ALogP 9.32, HBA 4, HBD 2, PSA 49.84, QED 0.19
Compound (SMILES): C#CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1cc(OC)c(OC)c(OC)c1
InChIKey: HWTHGASACLWVQR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 408.46, ALogP 2.16, HBA 9, HBD 2, PSA 121.64, QED 0.57
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XNZZGHBVCUYCRO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 442.95, ALogP 5.93, HBA 5, HBD 1, PSA 72.28, QED 0.34
Compound (SMILES): CCCCc1nc2cc(C(=O)OC)ccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CRJSQWFUIIZWBT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 466.55, ALogP 5.06, HBA 7, HBD 1, PSA 98.58, QED 0.32
Compound (SMILES): Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCC3)nc21
InChIKey: LPAMCBPWGRTOCP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expressing human Adenosine A2B receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 351.39, ALogP 2.41, HBA 6, HBD 2, PSA 89.85, QED 0.66
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c2ccccc12
InChIKey: WRDIIGHJSQOTJF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 360.42, ALogP 3.27, HBA 7, HBD 3, PSA 111.97, QED 0.51
Compound (SMILES): C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LVVHEFJXPXAUDD-BULFRSBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP level preincubated for 15 mins followed by agonist addition and measured after 30 mins by HitHunter cAMP analysis
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 345.53, ALogP 4.32, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC2CCC1N2C
InChIKey: QOGDDOWLBRAWFT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from rat forebrain Dopamine transporter
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 377.48, ALogP 4.3, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc(N)c3)cc2)CC2CCC1N2C
InChIKey: FNFCKPGBCJVUBJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from rat forebrain Dopamine transporter
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 350.46, ALogP 3.68, HBA 4, HBD 1, PSA 55.56, QED 0.68
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccccc3[N+](=O)[O-])cc2)CC2CCC1N2C
InChIKey: VAOSRYXOQDMAAS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from rat forebrain Dopamine transporter
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 380.44, ALogP 4, HBA 5, HBD 0, PSA 72.68, QED 0.46
Compound (SMILES): Cn1c(-c2cccc(C#N)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: KEDWXTLTOUMRQH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expressing human Adenosine A2B receptor
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 372.43, ALogP 2.53, HBA 7, HBD 2, PSA 113.64, QED 0.63
Compound (SMILES): Cn1c(-c2ccco2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: PGKBTOTUGNMPMG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expressing human Adenosine A2B receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 337.38, ALogP 2.25, HBA 7, HBD 2, PSA 102.99, QED 0.66
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc(OC)c3)cc2)CC2CCC1N2C
InChIKey: YAWYTOJUXFKJAW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from rat forebrain Dopamine transporter
Measurement: Ki = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 365.47, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc(C(C)=O)c3)cc2)CC2CCC1N2C
InChIKey: CGGKEMRCMPNIGU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from rat forebrain Dopamine transporter
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 377.48, ALogP 4.3, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): c1ccc(CSc2nc3ccccc3[nH]2)nc1
InChIKey: PLITYYGQMDTHMM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 12940 nM (pChEMBL 4.889999866485596)
Descriptors: MW 241.32, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UGRNVLGKAGREKS-GCXDCGAKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of specific [3H]-CGS- 21680 binding to adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 265.27, ALogP -1.32, HBA 8, HBD 4, PSA 130.31, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: CZASVOKHBMDKGF-JKMUOGBPSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 235.25, ALogP -0.53, HBA 7, HBD 3, PSA 110.08, QED 0.61
Compound (SMILES): COc1cc(N(Cc2cnc3nc(N)nc(N)c3c2C)C(C)C)cc(OC)c1OC
InChIKey: VXZIMTKDBAYSKD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 412.49, ALogP 2.94, HBA 9, HBD 2, PSA 121.64, QED 0.6
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: LFMWMGADNPPIMY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expressing human Adenosine A2B receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.87, ALogP 3.31, HBA 6, HBD 2, PSA 89.85, QED 0.63
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(OC)cc3)cc2)CC2CCC1N2C
InChIKey: IHKXUTSLFDCINU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from rat forebrain Dopamine transporter
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 365.47, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc(O)c3)cc2)CC2CCC1N2C
InChIKey: TTXGYEDMFZIQNY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from rat forebrain Dopamine transporter
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.45, ALogP 3.8, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: YFAGHNZHGGCZAX-JKIFEVAISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): COc1ccnc(CSc2nc3ccccc3[nH]2)c1
InChIKey: GSONSIPOXDCBQT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 271.35, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): Cn1c(-c2cccc(C(F)(F)F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: FMTIKYIJMCQZIO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expressing human Adenosine A2B receptor
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 415.42, ALogP 3.68, HBA 6, HBD 2, PSA 89.85, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: SYKYBMOFPMXDRQ-ZFDCCPEWSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin-1 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 358.37, ALogP -4.68, HBA 11, HBD 8, PSA 180.3, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: FCZUNCXWYRHPDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 272.28, ALogP -0.46, HBA 4, HBD 3, PSA 126.56, QED 0.67
Compound (SMILES): C[C@H](NC(=O)C(CS)CCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: SSKJLSJKERAFGC-ZNZOUBGRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 378.49, ALogP 1.75, HBA 4, HBD 3, PSA 86.71, QED 0.6
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: OKNXEECYUOGSBZ-GXSJLCMTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 267.35, ALogP 1.36, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: XIGPRSUJKDSYLV-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 334.78, ALogP 0.83, HBA 4, HBD 3, PSA 126.56, QED 0.73
Compound (SMILES): C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: VEJXGCLHDBGQMF-YFKPBYRVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 306.73, ALogP 0.19, HBA 4, HBD 3, PSA 126.56, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCCC(=O)O)cc1
InChIKey: ODPJAESBYRCZEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 286.31, ALogP -0.07, HBA 4, HBD 3, PSA 126.56, QED 0.63