lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2ccccc2S(=O)(=O)NC(C)(C)C)ccc1C(=O)N[C@@H](CCCN=C(N)N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: VOFJPFCXDXPLBO-KEUABWTOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 637.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)CN1CCC[C@@H]1C(=O)NC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: JAQCLZBOQNBXAW-ICUWVLLESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for inhibitory activity against HIV-1 Protease
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 618.82, ALogP 3.7, HBA 6, HBD 5, PSA 139.45, QED 0.19
Compound (SMILES): CS(=O)(=O)Nc1ccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: IPHXLAOYTYAEFX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 484.62, ALogP 5.29, HBA 3, HBD 2, PSA 75.27, QED 0.34
Compound (SMILES): N=C(N)NC(=N)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZJAWVBLMRPEUPW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.1, ALogP 1.82, HBA 2, HBD 5, PSA 97.78, QED 0.39
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5nccnc54)c3=O)C[C@@H]21
InChIKey: GPDUPWFFWAUFED-XJKSGUPXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 449.54, ALogP 2.36, HBA 8, HBD 1, PSA 93.11, QED 0.51
Compound (SMILES): O=C(O)C(Cc1ccccc1)NP(=O)(O)O
InChIKey: VAZDOLJKYLURLC-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 245.17, ALogP 0.36, HBA 2, HBD 4, PSA 106.86, QED 0.56
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3cc(-c4ccccc4)sc3CN[C@H]1CC2
InChIKey: KMEFMCVBQGTUCT-HRAATJIYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 349.45, ALogP 4.38, HBA 4, HBD 3, PSA 52.49, QED 0.57
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C
InChIKey: SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.5, ALogP 5.52, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: JCUMFUZJXNRHHE-GZTJUZNOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.59, ALogP 7.7, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): CCCC[C@H](CC(O)C[C@@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC
InChIKey: APGZKKRQFBWFEP-PCPGVINSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 600.75, ALogP 1.11, HBA 9, HBD 5, PSA 189.23, QED 0.13
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ncncc54)c3=O)C[C@@H]21
InChIKey: MRHWXGAMNCRZQE-SUMWQHHRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 449.54, ALogP 2.36, HBA 8, HBD 1, PSA 93.11, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2cn1
InChIKey: QXIZXTUHGDAAEB-LJLFVKSZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for inhibitory activity against HIV-1 Protease
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 695.95, ALogP 5.8, HBA 6, HBD 4, PSA 123.66, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccc2ccccc2n1
InChIKey: VBJNBIZNIBCBGI-SKYKOQHJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for inhibitory activity against HIV-1 Protease
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 695.95, ALogP 5.8, HBA 6, HBD 4, PSA 123.66, QED 0.2
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCCN4CC#N
InChIKey: AQTJFWBMHPIBIY-DEOSSOPVSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.45, ALogP 1.8, HBA 9, HBD 1, PSA 117.68, QED 0.37
Compound (SMILES): Cc1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIKey: CZODYZFOLUNSFR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the enzyme inhibitory activity against Human Leukocyte elastase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 238.24, ALogP 2.48, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): Nc1ccc(C(Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: BMTKBAYXMRYCDD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.53, ALogP 5.5, HBA 2, HBD 2, PSA 55.12, QED 0.4
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2
InChIKey: GZSKEXSLDPEFPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Tested for its agonist potency against the 5-hydroxytryptamine 4 receptor located in the rat esophageal tunica muscularis mucosae
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): COC(=O)c1ccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: PLRJNLJFUOQXEN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 5.71, HBA 3, HBD 1, PSA 55.4, QED 0.35
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: LSWLRKGXSVFLJY-ZWKBLDHJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 920.54, ALogP 6.64, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): COc1ccccc1[C@H](C)C(=O)N1C[C@@H]2[C@H](C1)[C@@](O)(c1ccccc1OC)CSC2(c1ccccc1)c1ccccc1
InChIKey: WRYRNQFZXCNLIL-WUYDLZCKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding assay on rat brain membranes.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 579.76, ALogP 6.46, HBA 5, HBD 1, PSA 59, QED 0.27
Compound (SMILES): CCc1c2c(nc3ccc4c(c13)NCCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: PWZXVWDJDUNFLF-DEOSSOPVSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.46, ALogP 2.45, HBA 8, HBD 2, PSA 102.68, QED 0.47
Compound (SMILES): Cc1nc(O)c2cc(CN(CCO)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey: PQDODGYVNZOBOU-MRXNPFEDSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 488.52, ALogP 1.75, HBA 9, HBD 5, PSA 173.18, QED 0.27
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc2ccccc2[nH]1
InChIKey: OCQHJTWHXNLSJE-PBHICJAKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.49, ALogP 3.32, HBA 4, HBD 4, PSA 107.11, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)CN1CCC[C@@H]1C(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](C)CC)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: DKMJEMGMFYYRQX-DRMIGDNZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for inhibitory activity against HIV-1 Protease
Measurement: IC50 > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 732.97, ALogP 4.66, HBA 8, HBD 5, PSA 165.75, QED 0.12
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5nc(C)cnc54)c3=O)C[C@@H]21
InChIKey: UHWMKXZEHKUXCT-WMLDXEAASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 463.56, ALogP 2.67, HBA 8, HBD 1, PSA 93.11, QED 0.5
Compound (SMILES): CCN(Cc1ccc2nc(CF)nc(O)c2c1)c1cnc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: WZINJLRYRMSOBY-CQSZACIVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 491.5, ALogP 2.34, HBA 9, HBD 4, PSA 165.84, QED 0.31
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(c1)C(=O)c1ccc(C)c(OC(C)=O)c1C2=O
InChIKey: IUQHMGOAVMOIMT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the enzyme inhibitory activity against Human Leukocyte Elastase (HLE) at 52 uM concentration
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 396.35, ALogP 2.55, HBA 8, HBD 0, PSA 113.04, QED 0.49
Compound (SMILES): Cc1nc(O)c2cc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey: HXAMMRRSUKCSQJ-CQSZACIVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 24780 nM (pChEMBL 4.610000133514404)
Descriptors: MW 444.47, ALogP 2.37, HBA 8, HBD 5, PSA 161.74, QED 0.33
Compound (SMILES): O=C(N[C@H](CCC(=O)N1c2ccccc2CCC1C(=O)O)C(=O)O)OCc1ccccc1
InChIKey: TUDWFDNQPRZMEZ-DUSLRRAJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 440.45, ALogP 2.58, HBA 5, HBD 3, PSA 133.24, QED 0.57
Compound (SMILES): CCCCc1ccc2c(c1O)C(=O)c1c(OC)cccc1C2=O
InChIKey: ALEUMQALMLKRIK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 310.35, ALogP 3.52, HBA 4, HBD 1, PSA 63.6, QED 0.8
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCC1CCN(C)CC1
InChIKey: ONVKFNZGEFTWQD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 471.39, ALogP 5.89, HBA 6, HBD 1, PSA 70.41, QED 0.48
Compound (SMILES): CCOc1cc(Nc2c(C#N)cnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: WCXVZXSLSCQTGU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 515.44, ALogP 6.28, HBA 7, HBD 1, PSA 79.64, QED 0.38
Compound (SMILES): Nc1ccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: AKYQUIAWRGDGCP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.53, ALogP 5.5, HBA 2, HBD 2, PSA 55.12, QED 0.4
Compound (SMILES): O=C(NC(Cc1ccccc1)c1ncc[nH]1)C(c1ccccc1)c1ccccc1
InChIKey: OXWGOFHIZVUDGE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 4.64, HBA 2, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): C[Si](C)(C)CCOCn1ccnc1C(Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: MBYKQLZMVUESQB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.74
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the enzyme inhibitory activity against Human Leukocyte Elastase (HLE) at 53 uM concentration
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): O=C(NCCCCC(NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O)OCc1ccccc1
InChIKey: FGYYEKKMBYTZNA-YWFRVSMESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 688.73, ALogP 3.77, HBA 8, HBD 5, PSA 200.67, QED 0.13
Compound (SMILES): Cc1nc(O)c2cc(CN(CCCO)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey: UGTDJDQIIPPMJE-QGZVFWFLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 502.55, ALogP 2.14, HBA 9, HBD 5, PSA 173.18, QED 0.25
Compound (SMILES): Cc1nc(-c2ccccc2)ncc1C(=O)N[C@@H](CCCN=C(N)N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: QKHXNTVBIWNRNM-BTKKBZPISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 504.44
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human adrenergic receptor subtype Alpha-1A adrenergic receptor using [3H]prazosin as radioligand
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc2cc(C(F)(F)F)ccc2[nH]1
InChIKey: QVXRAVFETVTALN-DYVFJYSZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.48, ALogP 4.34, HBA 4, HBD 4, PSA 107.11, QED 0.34
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5c(OC)ccnc54)c3=O)C[C@@H]21
InChIKey: ZAUUICAVAPQWTA-WMLDXEAASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 478.57, ALogP 2.98, HBA 8, HBD 1, PSA 89.45, QED 0.47
Compound (SMILES): Cc1ccc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
InChIKey: WWWXHYLOWHBTBQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the enzyme inhibitory activity against Human Leukocyte Elastase (HLE) at 55 uM concentration
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCC1CCN(C)CC1
InChIKey: BWLSIYJKVFXNFV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 492.58, ALogP 4.61, HBA 9, HBD 1, PSA 98.1, QED 0.46
Compound (SMILES): CC1(C)OB([C@H](CCCN=C(N)N)NC(=O)c2ccccc2)OC1(C)C
InChIKey: FFKXMMYMOADSJO-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 360.27
Compound (SMILES): COc1cc(OC)c2c(c1)C(=O)c1ccc(C)c(O)c1C2=O
InChIKey: ZGXXIZXPGKHJTM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the enzyme inhibitory activity against Human Leukocyte Elastase (HLE) at 27 uM concentration
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 298.29, ALogP 2.49, HBA 5, HBD 1, PSA 72.83, QED 0.79
Compound (SMILES): CCCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: BYKXWUVZFQIAHX-QGZVFWFLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 486.55, ALogP 3.17, HBA 8, HBD 4, PSA 152.95, QED 0.32
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccc(O)cc1
InChIKey: NSWUFKSJBNSHRP-SYIFMXBLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 516.6, ALogP 1.61, HBA 5, HBD 7, PSA 183.42, QED 0.11
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: VREKBHVPVINEDT-GITCGBDTSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 500.6, ALogP 1.91, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1
InChIKey: ZPKGDYKWVKCDJQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human Src kinase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.97, ALogP 5.24, HBA 7, HBD 1, PSA 79.64, QED 0.51
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c(C)cc1C
InChIKey: YAFBWUKWKZZPIF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human Src kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.58, ALogP 5.2, HBA 7, HBD 1, PSA 79.64, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: SNRXHHCLJULQQR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 477.73, ALogP 8.55, HBA 4, HBD 1, PSA 56.79, QED 0.19
Compound (SMILES): CCCCOC(=O)Oc1cc(C)cc2c1C(=O)c1c(OC(=O)OCCCC)cc(OCCC)cc1C2=O
InChIKey: RWILLFCERJAPBL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: HLE-inhibitor (Human Leukocyte Elastase) dissociation constant determined by using Dixon Plot
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 512.56, ALogP 6.19, HBA 9, HBD 0, PSA 114.43, QED 0.17
Compound (SMILES): Cc1ccc(NC(=N)N=C(N)N)cc1
InChIKey: ILEIGUXOYKZHRK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 191.24, ALogP 0.62, HBA 1, HBD 4, PSA 100.28, QED 0.39
Compound (SMILES): CCCCOC(=O)Oc1cc(C)cc2c1C(=O)c1c(OC(=O)OCCCC)cc(OC)cc1C2=O
InChIKey: YQTDTLOPRQESCI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: HLE-inhibitor (Human Leukocyte Elastase) dissociation constant determined by using Dixon Plot
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 484.5, ALogP 5.41, HBA 9, HBD 0, PSA 114.43, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1Cc2ccccc2C1)C(N)=O
InChIKey: NCXMVPIEFNEZND-GQKBICDASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1373.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1Cc2ccccc2C1)C(N)=O
InChIKey: NCXMVPIEFNEZND-FFRQMEGJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1373.69
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(Cl)nc54)c3=O)C[C@@H]21
InChIKey: ZOPKBIOPCYSQDL-XJKSGUPXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against adrenoceptor alpha 1A
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 482.99, ALogP 3.62, HBA 7, HBD 1, PSA 80.22, QED 0.45
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5c(Cl)ccnc54)c3=O)C[C@@H]21
InChIKey: FAVICDMVFZAKMY-XJKSGUPXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 482.99, ALogP 3.62, HBA 7, HBD 1, PSA 80.22, QED 0.48
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCC4CCCN(C)C4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: MXWHSGSOZDOVLL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human Src kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 501.41, ALogP 5.89, HBA 7, HBD 1, PSA 79.64, QED 0.43
Compound (SMILES): Cc1cc(OCCN(C)c2ccncc2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: MOAKYEVSWZWMBB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibition of thrombin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 432.93, ALogP 4.33, HBA 6, HBD 0, PSA 68.73, QED 0.49
Compound (SMILES): Cc1cc(OCCCN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: CVEUGTDNSRXYGZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested in vitro for its ability to inhibit serine protease thrombin using succinyl-Ala-p-nitroanilide as substrate
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 397.88, ALogP 2.46, HBA 5, HBD 2, PSA 117, QED 0.31
Compound (SMILES): N/C(=N/CCCC(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCCc2cc(O)ccc2C1)NCCCc1ccccc1
InChIKey: MDVBCKOUBZFSMR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 631.82, ALogP 5.38, HBA 4, HBD 4, PSA 120.05, QED 0.09
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)Cc3ccc(-c4ccccc4)cc3)O[C@@H]1C2
InChIKey: GBKRUKYNEUWRLP-BBBGLEKSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 502.47
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3cccc(-c4ccccc4)c3)O[C@@H]1C2
InChIKey: ARUHNEJEVKQAPD-JZQATKQDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.44
Compound (SMILES): COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC21
InChIKey: ZDDVINUQFJEMFL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 447.56, ALogP 3.57, HBA 6, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)CCc2ccccc21
InChIKey: WKNDKOZNFFZORF-SFTDATJTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 497.55, ALogP 2.56, HBA 6, HBD 4, PSA 145.27, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2ccc(C(=O)N[C@@H](CCCN=C(N)N)B3O[C@@H]4CC5CC(C5(C)C)[C@]4(C)O3)s2)c1
InChIKey: DMXLEYSBGURAQX-GBQMHVMUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 609.6
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2ccc(C(=O)N[C@@H](CCCN=C(N)N)B3O[C@@H]4CC5CC(C5(C)C)[C@]4(C)O3)o2)c1
InChIKey: KTWUUUQCPDYETH-GBQMHVMUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 593.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: KKYBAUMVFSBYOJ-JQMIBDAMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for inhibitory activity against HIV-1 Protease
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 647.91, ALogP 4.63, HBA 6, HBD 4, PSA 123.66, QED 0.24
Compound (SMILES): N=C(N)NC(=N)Nc1ccccc1Cl
InChIKey: MKWFJPZMYHPQIA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 211.66, ALogP 1.17, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: KUWBXRGRMQZCSS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 473.58, ALogP 2.59, HBA 4, HBD 6, PSA 140.33, QED 0.14
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(c1)C(=O)c1cc(C)cc(OC(C)=O)c1C2=O
InChIKey: RVPRUQJQDGWKRY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the enzyme inhibitory activity against Human Leukocyte Elastase (HLE) at 62 uM concentration
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 396.35, ALogP 2.55, HBA 8, HBD 0, PSA 113.04, QED 0.49
Compound (SMILES): COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIKey: FFWOKTFYGVYKIR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the enzyme inhibitory activity against Human Leukocyte Elastase (HLE) at 65 uM concentration
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 284.27, ALogP 2.19, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CCN1CCOc2ccc3nc4c(cc3c21)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC
InChIKey: QBSRUCQTSRUKJR-DEOSSOPVSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 433.46, ALogP 2.3, HBA 8, HBD 1, PSA 93.89, QED 0.48
Compound (SMILES): O=C(O)CN(C(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O)C1CCCC1
InChIKey: OKPYAQJZAJXDOH-MRXNPFEDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.44, ALogP 2, HBA 5, HBD 3, PSA 133.24, QED 0.54
Compound (SMILES): CC(C)CC(N)P(N)(=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JMGWUORMIOLELX-NBEHRBNOSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of Leucine aminopeptidase isolated from porcine kidney.
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.33, ALogP 1.76, HBA 4, HBD 4, PSA 135.51, QED 0.5
Compound (SMILES): COc1ccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)c2cccc(OC)c2)cc1
InChIKey: SZYJQTINVNWIFZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.57, ALogP 5.94, HBA 3, HBD 1, PSA 47.56, QED 0.34
Compound (SMILES): COc1ccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: VDKNTTMQKZZVRH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.57, ALogP 5.94, HBA 3, HBD 1, PSA 47.56, QED 0.34
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O
InChIKey: FXFYPTZERULUBS-SQNIBIBYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant for binding with thrombin was determined
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 460.34
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ncccc54)c3=O)C[C@@H]21
InChIKey: ZDURCTMHLQMEOA-KBXCAEBGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5c(C#N)cccc54)c3=O)C[C@@H]21
InChIKey: QTWYCMUXHLMHPF-OXJNMPFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 6.35 nM (pChEMBL 8.199999809265137)
Descriptors: MW 472.57, ALogP 3.45, HBA 7, HBD 1, PSA 91.12, QED 0.49
Compound (SMILES): CCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: FLGOTWRAQVFSPM-QUCCMNQESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 454.48, ALogP 2.67, HBA 6, HBD 2, PSA 122.24, QED 0.56
Compound (SMILES): COc1cccc(C(Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: JUKIMUWEPBMDHU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.54, ALogP 5.93, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): COc1ccc(C(Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: UOWVHDKXSQIRDC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.54, ALogP 5.93, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3ccc(-c4ccccc4)c([N+](=O)[O-])c3)O[C@@H]1C2
InChIKey: YNGAKUMMINESNS-FIBRCKFESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 533.44
Compound (SMILES): CC(C)CC(N)P(=O)(O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DAMWIDFVIJLVBK-RGURZIINSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of Leucine aminopeptidase isolated from porcine kidney.
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 308.32, ALogP 1.8, HBA 4, HBD 4, PSA 129.72, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2cccc(C(=O)N[C@@H](CCCN=C(N)N)B3O[C@@H]4CC5CC(C5(C)C)[C@]4(C)O3)c2)c1
InChIKey: SNIMXCYVZZBPNP-ASHJTCRBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 603.57
Compound (SMILES): CCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIKey: GWXUHLWQLHEPJZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 296.32, ALogP 3.22, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): CCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIKey: ASGZSJBCACSXRC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 282.3, ALogP 2.83, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(Cl)c54)c3=O)C[C@@H]21
InChIKey: ZIVFAPRHMPCVDA-WMLDXEAASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 482.01, ALogP 4.23, HBA 6, HBD 1, PSA 67.33, QED 0.47
Compound (SMILES): CCOC(=O)[C@@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)NC(=O)c1cccnc1
InChIKey: VSYIMPIHYCRTTC-AEFFLSMTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 425.44, ALogP 1.57, HBA 6, HBD 2, PSA 125.9, QED 0.61
Compound (SMILES): CCOC(=O)[C@@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)NC(=O)Oc1ccccc1
InChIKey: LYFGJNRPUHJKNH-MJGOQNOKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.45, ALogP 2.53, HBA 6, HBD 2, PSA 122.24, QED 0.6
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5c(Cl)cccc54)c3=O)C[C@@H]21
InChIKey: XOXWMHZYJHDHHV-KBXCAEBGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 98.9 nM (pChEMBL 7)
Descriptors: MW 482.01, ALogP 4.23, HBA 6, HBD 1, PSA 67.33, QED 0.47
Compound (SMILES): CCCCCCCn1ccnc1CC(NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NQGODKMLWIHJBG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.67, ALogP 7.09, HBA 3, HBD 1, PSA 46.92, QED 0.21
Compound (SMILES): O=C(NC(Cc1ncc[nH]1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: UVRBMKBURSBZMH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 4.64, HBA 2, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](CO)c1ccccc1
InChIKey: HMBAZAWAYQBQCT-XMMISQBUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 487.6, ALogP 2.42, HBA 4, HBD 6, PSA 140.33, QED 0.13
Compound (SMILES): C[Si](C)(C)CCOCn1ccnc1CC(NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: YQCDGYLWRSURGG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 511.74
Compound (SMILES): O=C(NC(Cc1ccccc1)c1cc[n+]([O-])cc1)C(c1ccccc1)c1ccccc1
InChIKey: TURQUOABEVFVRO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 4.55, HBA 2, HBD 1, PSA 56.04, QED 0.36
Compound (SMILES): Cc1nc(O)c2cc(CN(CCF)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey: IDXSBDMSYRZLIU-MRXNPFEDSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 490.51, ALogP 2.73, HBA 8, HBD 4, PSA 152.95, QED 0.32
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: FJHBVJOVLFPMQE-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 392.41, ALogP 2.35, HBA 7, HBD 2, PSA 101.65, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCC(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: LNQXPYLBHKTUEL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 407.6, ALogP 6.74, HBA 4, HBD 1, PSA 56.79, QED 0.29
Compound (SMILES): COc1cc2nc(O)c(O)nc2c(O)c1OC
InChIKey: MWRWKWKTMAFBCU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 238.2, ALogP 0.76, HBA 7, HBD 3, PSA 104.93, QED 0.71
Compound (SMILES): COc1cc2nc(O)c(O)nc2c(OC(C)=O)c1OC
InChIKey: MBSHXQMGWTUMIH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 280.24, ALogP 0.98, HBA 8, HBD 2, PSA 111, QED 0.63
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1
InChIKey: QCTSKNGWRRPLRE-VAWYXSNFSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested in vitro to inhibit Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.63, ALogP 7.68, HBA 3, HBD 1, PSA 47.56, QED 0.2
Compound (SMILES): CCCSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: ULPXBIYMLGYNNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.42, ALogP 5.2, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(N[C@H](CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C(=O)O)OCc1ccccc1
InChIKey: SDJMCKUORUESSF-MOPGFXCFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 440.45, ALogP 2.18, HBA 5, HBD 3, PSA 133.24, QED 0.57
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C
InChIKey: OOMNDFSUKBZAFZ-VJANTYMQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 512.7, ALogP 0.52, HBA 8, HBD 5, PSA 139.62, QED 0.18
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(Cl)cc54)c3=O)C[C@@H]21
InChIKey: OGKGHTJVLKHAMN-IFXJQAMLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 482.01, ALogP 4.23, HBA 6, HBD 1, PSA 67.33, QED 0.47
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIKey: XAZOEZNXZFURMS-WCBFGBOISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS4A-NS3 protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 698.82, ALogP 5.63, HBA 8, HBD 3, PSA 156.39, QED 0.28
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIKey: PJZPDFUUXKKDNB-KNINVFKUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV 1a NS3 protease
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 774.94, ALogP 6.05, HBA 11, HBD 4, PSA 181.31, QED 0.19
Compound (SMILES): NCCCCC(N)C(=O)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O
InChIKey: FGUMBYIWFAVINB-VVRWDSKXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 420.47, ALogP -0.17, HBA 6, HBD 5, PSA 176.05, QED 0.31
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccccc1
InChIKey: VREKBHVPVINEDT-SYIFMXBLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 500.6, ALogP 1.91, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: MMLQIMNWUNFRQK-QUFQHBKWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1423.75
Compound (SMILES): COc1cc(C2Oc3cc(-c4oc5cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c5c(=O)c4O)ccc3OC2CO)ccc1O
InChIKey: DOIVJLSCACGVGR-UFWORHAWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 616.66, ALogP 6.4, HBA 10, HBD 5, PSA 159.05, QED 0.13
Compound (SMILES): COc1cc(C2Oc3cc(-c4oc5c(CC=C(C)C)c(O)cc(O)c5c(=O)c4O)ccc3OC2CO)ccc1O
InChIKey: ORHIRULLMOEZSI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 548.54, ALogP 4.67, HBA 10, HBD 5, PSA 159.05, QED 0.21