lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)O)c1ccc(Cc2ccc(Cl)cc2)c2ccc(Cl)cc12
InChIKey: OCFXETOYQVQPIZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 359.25, ALogP 5.93, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): COc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: LPWCYKDBURUOIZ-HNBVHFCESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]9-cis-RA as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 342.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: TYMBNWYPCYSZOZ-RSMBVSHGSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]9-cis-RA as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.53, ALogP 6.71, HBA 2, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: BEIVIEJLXARNLI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 580.75, ALogP 5.12, HBA 5, HBD 2, PSA 115.89, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)C(F)(F)CCCc1ccccc1
InChIKey: DQJAVJYAPFDZFM-SXVPRHBSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: The compound was tested for its inhibitory activity against IL-1 beta converting enzyme
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 587.66, ALogP 3.45, HBA 5, HBD 4, PSA 141.67, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)CCCCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)C(F)(F)CCCc1ccccc1
InChIKey: YSDOFPWITDYQLD-CNLFUEROSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: The compound was tested for its inhibitory activity against IL-1 beta converting enzyme
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 615.72, ALogP 4.23, HBA 5, HBD 4, PSA 141.67, QED 0.17
Compound (SMILES): CCCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: SZAUBVFSZVSXGI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 573.72, ALogP 5.31, HBA 5, HBD 1, PSA 103.86, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: PTQPGYBOZKMKKV-OFVILXPXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 616.45, ALogP 3.61, HBA 7, HBD 4, PSA 167.97, QED 0.19
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc(CC(COCCCc2c[nH]cn2)c2ccccc2)cc1
InChIKey: WSAQSBYWVLRMFI-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 320.44, ALogP 4.39, HBA 2, HBD 1, PSA 37.91, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)NC(C)(C)C)CC1
InChIKey: YPJUOFYBENZLLE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 425.58, ALogP 3.24, HBA 6, HBD 2, PSA 69.73, QED 0.63
Compound (SMILES): O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: NBZFTGRXERNYTE-LGCQQFNGSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 420.51, ALogP 4.01, HBA 5, HBD 3, PSA 100.13, QED 0.52
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2nc(OC(C)C)ccc2n1
InChIKey: VPKPMOBKGPHPMM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonistic ability of angiotensin II to contract rabbit aorta
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 466.55, ALogP 5.41, HBA 7, HBD 1, PSA 98.7, QED 0.33
Compound (SMILES): COc1cc(O)ccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: CYLRLGCCLYSRGB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 413.52, ALogP 2.12, HBA 7, HBD 2, PSA 81.17, QED 0.64
Compound (SMILES): O=C(CCCOCCCc1c[nH]cn1)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: QHYFKQNFCUYSNL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 290.34, ALogP 3.16, HBA 3, HBD 1, PSA 54.98, QED 0.57
Compound (SMILES): C=CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: ZKNFDJZITOUUHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for Inhibition of HIV-1 RT activity.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.37, ALogP 4.52, HBA 3, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): CC(O)CNc1nc(NCC(N)=O)nc2c1ncn2C
InChIKey: QUHZFCKPWGPFLF-UHFFFAOYSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Mus musculus
UniProt: P49891
Assay: Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 279.3, ALogP -0.95, HBA 8, HBD 4, PSA 130.98, QED 0.54
Compound (SMILES): CN(C(=O)CCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: SXYHWKAYVMJAQP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.49, ALogP 4.11, HBA 5, HBD 2, PSA 91.34, QED 0.59
Compound (SMILES): CC(=O)OC[C@@]1(C)C2C[C@H](OCC(C)C)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: CVWAYJGTOXIBSF-XMCGVFKOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 597.71, ALogP 4.86, HBA 10, HBD 1, PSA 134.39, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2Cc2ccccc2)CC1
InChIKey: XDVGOGLXTJWEQW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 457.62, ALogP 4, HBA 5, HBD 1, PSA 51.71, QED 0.49
Compound (SMILES): COc1ccc(CNc2nc(N[C@H](CO)CC(C)C)nc3c2ncn3C(C)C)cc1
InChIKey: APJPLKQKJZATLB-KRWDZBQOSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Mus musculus
UniProt: P49891
Assay: Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 412.54, ALogP 3.85, HBA 8, HBD 3, PSA 97.12, QED 0.47
Compound (SMILES): CCCc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: RVLXUVMFCDZMQX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 409.58, ALogP 3.36, HBA 5, HBD 1, PSA 51.71, QED 0.64
Compound (SMILES): CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIKey: UOKNLTXKKVAFNA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 4.8, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): CSc1ccc2c(Cc3ccc(Cl)cc3)ccc(C(C)C(=O)O)c2c1
InChIKey: BNUPVYGGLHTBCE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 370.9, ALogP 5.99, HBA 2, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): CCc1ccc2c(Cc3ccc(Cl)cc3)ccc(C(C)C(=O)O)c2c1
InChIKey: JYYLWANQIKFDGF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 352.86, ALogP 5.83, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CNC(=O)c1cccnc1NCCCN1CCN(c2ccccc2OC)CC1
InChIKey: PFJJZNGLZDAEIU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 383.5, ALogP 2.07, HBA 6, HBD 2, PSA 69.73, QED 0.68
Compound (SMILES): Cn1cnc2c(NCc3cc(Cl)cc(Cl)c3)nc(NCC(N)=O)nc21
InChIKey: RLLPMOTVKXSLBU-UHFFFAOYSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Mus musculus
UniProt: P49891
Assay: Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 380.24, ALogP 2.18, HBA 7, HBD 3, PSA 110.75, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: IPWZNXBFUVGZPW-XWSJACJDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of bovine farnesyl transferase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 484.69, ALogP 0.91, HBA 7, HBD 6, PSA 133.55, QED 0.2
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)CC2)cc1
InChIKey: ANTUDLOSLOEGEQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 284.38, ALogP 3.79, HBA 2, HBD 0, PSA 34.14, QED 0.86
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: WQBRLHICBUGYPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A receptor expressed in CHO-K1 cells.
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 586.71, ALogP 3.66, HBA 8, HBD 3, PSA 143.14, QED 0.19
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: GLBXGURUAAGNJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A receptor expressed in CHO-K1 cells.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 562.62, ALogP 2.67, HBA 8, HBD 3, PSA 143.14, QED 0.22
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: ONPBIKNDHFIIGZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 415.51, ALogP 2.56, HBA 6, HBD 1, PSA 60.94, QED 0.67
Compound (SMILES): O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)NC1CCCCCC1
InChIKey: QTNSXEDSNVXNDG-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 382.46, ALogP 3.77, HBA 5, HBD 3, PSA 100.13, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccncc2C(=O)N(C)C)CC1
InChIKey: QOMKHUXPIGUJJZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 397.52, ALogP 2.42, HBA 6, HBD 1, PSA 60.94, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2nc(C)cc(C)c2C(N)=O)CC1
InChIKey: CDERFWONVHXZLJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 397.52, ALogP 2.43, HBA 6, HBD 2, PSA 83.72, QED 0.67
Compound (SMILES): CCCC(N)C(=O)OC[C@@]1(C)C2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: RHCZUNJQRAUXEM-OCQWCAOJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 640.73, ALogP 3.86, HBA 12, HBD 2, PSA 177.48, QED 0.32
Compound (SMILES): CCCC(N)C(=O)O[C@H]1CC2[C@](C)(CC[C@@H]3OC(C)OC[C@@]23C)C2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]21C
InChIKey: XNQFVOYSSAQAQC-JNNHZJBISA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 582.69, ALogP 4.13, HBA 10, HBD 2, PSA 143.34, QED 0.49
Compound (SMILES): CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NDEBJOYSLDGPCZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 303.36, ALogP 4.36, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CN(C(=O)CCCOc1ccc2nc3nc(O)n(C)c3cc2c1)C1CCCCC1
InChIKey: ICAYDZWGWKWMMB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.49, ALogP 3.78, HBA 6, HBD 1, PSA 80.48, QED 0.64
Compound (SMILES): CC1(C)C(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)C1O
InChIKey: ANLQSLCMDUDROE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 328.43, ALogP 3.4, HBA 3, HBD 1, PSA 54.37, QED 0.94
Compound (SMILES): CN(C(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: RBJPQMVNZAIYKC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 382.46, ALogP 3.72, HBA 5, HBD 2, PSA 91.34, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncc(C#N)cc2C(=O)N(C)C)CC1
InChIKey: KVWRYFZHOACXMA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 422.53, ALogP 2.29, HBA 7, HBD 1, PSA 84.73, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)C(C)(C)C)CC1
InChIKey: UFUNEVAWLBZGJJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.56, ALogP 3.94, HBA 6, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)C2CC2)CC1
InChIKey: BYWWVLBZSFTMPL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 394.52, ALogP 3.31, HBA 6, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): CN(C)C(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: FAQGYGMKRZXJCH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 314.35, ALogP 2.02, HBA 5, HBD 2, PSA 91.34, QED 0.7
Compound (SMILES): CNC(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: VAWHEDDALHIZQT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 300.32, ALogP 1.67, HBA 5, HBD 3, PSA 100.13, QED 0.62
Compound (SMILES): NC(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: LXXRNEFBLRBVGS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.29, ALogP 1.41, HBA 5, HBD 3, PSA 114.12, QED 0.61
Compound (SMILES): CCN(C)CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: GRZHXPBQXHUQHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 278.4, ALogP 4.33, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: IJQYBWYBOYYDFK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 559.69, ALogP 4.92, HBA 5, HBD 1, PSA 103.86, QED 0.38
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)c(F)c1
InChIKey: QGJRDYNVFPBAJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 332.35, ALogP 5.69, HBA 1, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): Cn1cnc2c(NCc3ccc(Cl)cc3)nc(NCC(N)=O)nc21
InChIKey: RNQYAOXSRZCCKU-UHFFFAOYSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Mus musculus
UniProt: P49891
Assay: Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 345.79, ALogP 1.53, HBA 7, HBD 3, PSA 110.75, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: QISLMXIYRQCLIR-FUMNGEBKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of bovine farnesyl transferase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 470.71, ALogP 1.38, HBA 7, HBD 6, PSA 116.48, QED 0.2
Compound (SMILES): Cn1c(O)nc2nc3ccc(OCCCC(=O)NC4CCCCC4)cc3cc21
InChIKey: IEJDYNFNHADWGH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 3.44, HBA 6, HBD 2, PSA 89.27, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: QERRYNKMJLOQEN-CYFREDJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 591.51, ALogP 3.08, HBA 6, HBD 4, PSA 150.9, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cc(F)cc1F
InChIKey: RZTNFNUQIOVICT-URXFXBBRSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 573.52, ALogP 2.94, HBA 6, HBD 4, PSA 150.9, QED 0.26
Compound (SMILES): CN(C(=O)CCCCOc1ccc2nc3nc(O)n(C)c3cc2c1)C1CCCCC1
InChIKey: SFVRSCDYQRBUBX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 410.52, ALogP 4.17, HBA 6, HBD 1, PSA 80.48, QED 0.59
Compound (SMILES): CC1(C)C(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)/C1=N/O
InChIKey: BWPQTVZCMXKOKH-ZZEZOPTASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 341.43, ALogP 3.87, HBA 4, HBD 1, PSA 66.73, QED 0.68
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccccc3)nc3c2ncn3CCO)cc1
InChIKey: JKQXFSRXPWNPOL-UHFFFAOYSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Mus musculus
UniProt: P49891
Assay: Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 404.47, ALogP 3.05, HBA 8, HBD 3, PSA 97.12, QED 0.39
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)cc1F
InChIKey: QJOICFNPLDJOLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 332.35, ALogP 5.69, HBA 1, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIKey: CSOCCMKODQKNLN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 465.52, ALogP 3.35, HBA 6, HBD 1, PSA 60.94, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OC(F)(F)F)CC1
InChIKey: YJFIAQMOQRSFTJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 451.49, ALogP 3.31, HBA 6, HBD 1, PSA 60.94, QED 0.62
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2-c2ncco2)CC1
InChIKey: ARTVCNLFVFBTNS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 434.54, ALogP 3.06, HBA 7, HBD 1, PSA 77.74, QED 0.55
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: GUKVULLJWDLSGZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 443.6, ALogP 4.07, HBA 5, HBD 1, PSA 51.71, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COP(C)(=O)c1ccccc1
InChIKey: ULCFZQSGHFDDRB-KZEYCJPUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 581.56, ALogP 2.7, HBA 7, HBD 4, PSA 167.97, QED 0.19
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C23CCCC3)cc1
InChIKey: VWIZNMROODLCAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 352.46, ALogP 4.14, HBA 3, HBD 0, PSA 51.21, QED 0.83
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccnc(C(F)(F)F)n1
InChIKey: ACJYSQZZDDSVHX-AVRDEDQJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 589.53, ALogP 2.34, HBA 8, HBD 4, PSA 176.68, QED 0.24
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: XQYGHSTWFDBREK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A receptor expressed in CHO-K1 cells.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 601.68, ALogP 2.49, HBA 9, HBD 4, PSA 172.24, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: KJKPUONOAGOHEL-LVXARBLLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 631.58, ALogP 3.2, HBA 6, HBD 4, PSA 150.9, QED 0.13
Compound (SMILES): COc1c(Cl)cc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)cc1Cl
InChIKey: MBABADMQCLGYMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 424.35, ALogP 5.13, HBA 3, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)CC3(CC3)C2)cc1
InChIKey: MUBCEZUXQKGARZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.45, ALogP 4.3, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: SKEIASRRCAPQHX-HRPYSXEFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.71, ALogP 3.75, HBA 6, HBD 3, PSA 133.91, QED 0.31
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: HEHQEUAXWHUFLC-UMSHAWLYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.76, ALogP 3.89, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: AEXNBJPDMCWYET-ILEFGNDRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.68, ALogP 3.9, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(C)(Cc3n[nH]c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: HLUCCSPJVQTJTM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor by displacement of [125I]CCK-8
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 601.71, ALogP 6.27, HBA 5, HBD 1, PSA 98.84, QED 0.21
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3nn(C)c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: VQXCMRAQZMSGPR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor by displacement of [125I]CCK-8
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 601.71, ALogP 5.89, HBA 6, HBD 0, PSA 87.98, QED 0.21
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)cc1F
InChIKey: CEWVXPZMZGBSJN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 373.45, ALogP 3.97, HBA 3, HBD 1, PSA 69.39, QED 0.88
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1F
InChIKey: BEOGCILHKFFOIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.46, ALogP 4.72, HBA 3, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1Cl
InChIKey: NATBBDVYNBNABG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.92, ALogP 5.24, HBA 3, HBD 0, PSA 43.37, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(OC(F)(F)F)cc3)CC3(CC3)C2)cc1
InChIKey: JFTYUKJRCTXQSJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 409.43, ALogP 4.72, HBA 3, HBD 1, PSA 69.39, QED 0.79
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](O)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: IAAGISIVNJHHPV-FJKHESGNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.67, ALogP 0.9, HBA 6, HBD 4, PSA 144.91, QED 0.28
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: DONMTDNLNMLOIC-OTWHNJEPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TNF-alpha converting enzyme (pTACE).
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 527.62, ALogP -0.08, HBA 8, HBD 5, PSA 175.4, QED 0.24
Compound (SMILES): CC(C)/N=C(\N)NNCCCNCC1CCc2ccccc2O1
InChIKey: IFIOJWDNDQCAIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor subtype from cloned human expressed in Ha7 cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 319.45, ALogP 1.18, HBA 4, HBD 4, PSA 83.7, QED 0.25
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: GUTLHNWEBBMLCC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 593.72, ALogP 5.32, HBA 6, HBD 3, PSA 100.13, QED 0.29
Compound (SMILES): COc1c(Cl)cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1Cl
InChIKey: IXOVKZSZDFZOQP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.36, ALogP 5.89, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: QUWLLYOWZSKAPX-WXIYOMGPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 570.73, ALogP 3.5, HBA 6, HBD 3, PSA 133.91, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CC3(CC3)C2)cc1
InChIKey: PBSAWAMHURBEDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 377.87, ALogP 4.61, HBA 2, HBD 1, PSA 60.16, QED 0.85
Compound (SMILES): Cc1cc(O)c2c(c1)O[C@@]1(C(N)=O)C(=CC=C[C@H]1O)C2=O
InChIKey: OAXAIKRROGOSQW-ABAIWWIYSA-N
Target: DNA topoisomerase 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P15348
Assay: In vitro inhibitory activity against topoisomerase II (Topo II) by using decatenation assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 287.27, ALogP 0.36, HBA 5, HBD 3, PSA 109.85, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(OC(F)(F)F)cc3)CC3(CC3)C2)cc1
InChIKey: KAEUSRHSWCBBPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.44, ALogP 5.47, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](O)C(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: JCHXIOVKPGVIIT-IXWFTCOSSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 556.7, ALogP 2.26, HBA 6, HBD 4, PSA 144.91, QED 0.29
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: PKHVPLITWFVWGV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor by displacement of [125I]CCK-8
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 557.65, ALogP 5.87, HBA 4, HBD 1, PSA 89.61, QED 0.25
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3c[nH]c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: GDFLLWZJUDPZMX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor by displacement of [125I]CCK-8
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 586.69, ALogP 6.49, HBA 4, HBD 1, PSA 85.95, QED 0.21
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(C)(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: XTYJISWOPRQVIJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor by displacement of [125I]CCK-8
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 571.68, ALogP 6.26, HBA 4, HBD 1, PSA 89.61, QED 0.23
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCC(Sc5ccccc5)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: LONOTIOGPDFYIZ-WVSUBDOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membranes
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 492.99, ALogP 1.67, HBA 11, HBD 4, PSA 128.79, QED 0.38
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(I)cc1)O2
InChIKey: GWGUPRNQVJIAAS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monkey caudate-putamen.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.2, ALogP 3.12, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): CCC1CN2CCC1CC2[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2ccc(OC)cc12
InChIKey: KRRYXVSHQZNKGR-ICSOZYFDSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Compound was tested in vitro for its binding affinity towards recombinant human Calcitonin gene-related peptide type receptor (membranes of HEK293 cells) using [125I]hCGRP as radioligand
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 436.98, ALogP 5.72, HBA 4, HBD 1, PSA 45.59, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: MHMIJKZAFZPTOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 2.099 nM (pChEMBL 8.680000305175781)
Descriptors: MW 451.58, ALogP 1.25, HBA 9, HBD 0, PSA 71.54, QED 0.53
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR alpha
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C[C@H](Cc1cc(O)c(O)cc1Cl)[C@@H](C)Cc1cc(O)c(O)cc1Cl
InChIKey: VSUNJYSTLUFMFV-AOOOYVTPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory activity against human platelet 12-lipoxygenase (12-HLO)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 371.26, ALogP 4.87, HBA 4, HBD 4, PSA 80.92, QED 0.57
Compound (SMILES): COc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(O)c(O)c2)cc1OC
InChIKey: ICZUIJGVBIFLAX-UONOGXRCSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory activity against human platelet 12-lipoxygenase (12-HLO)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 330.42, ALogP 4.17, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(O)c(O)c2)ccc1O
InChIKey: QKHJBWUGXMKHAK-QWHCGFSZSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory activity against human platelet 12-lipoxygenase (12-HLO)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.4, ALogP 3.87, HBA 4, HBD 3, PSA 69.92, QED 0.71
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc2c(c1)OC(C)(C)O2
InChIKey: OKICUVFALUVGOB-KGLIPLIRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory activity against human platelet 12-lipoxygenase (12-HLO)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 342.44, ALogP 4.66, HBA 4, HBD 2, PSA 58.92, QED 0.78
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2c1CCCC2
InChIKey: OICXIBPVOXVRBW-GDNBJRDFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 415.29, ALogP 4.17, HBA 2, HBD 3, PSA 82.19, QED 0.66
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(C)(Cc3c[nH]c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: AHYNKYYQUAOMCJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor by displacement of [125I]CCK-8
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 600.72, ALogP 6.88, HBA 4, HBD 1, PSA 85.95, QED 0.2
Compound (SMILES): CCc1cc(O)c(O)cc1C[C@@H](C)[C@@H](C)Cc1cc(O)c(O)cc1CC
InChIKey: GLCPHXZBSQFVLX-OKILXGFUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory activity against human platelet 12-lipoxygenase (12-HLO)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 358.48, ALogP 4.69, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)NC(CS)Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: JPOQESCOTWRLDA-GVLBTVBKSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 556.69, ALogP 1.94, HBA 6, HBD 6, PSA 148.07, QED 0.21
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H](NC(=O)C(CS)Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: YOWOQWLJRHUIFT-AMFMAGFRSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.67, ALogP 2.01, HBA 6, HBD 5, PSA 136.04, QED 0.24
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O
InChIKey: AIONOLUJZLIMTK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): CC(C)CC(CP(=O)(O)C(N)CC(C)C)C(=O)O
InChIKey: GUROYFQDMNQKKP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity towards aminopeptidase N (APN) from pig kidney
Measurement: Ki = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 279.32, ALogP 2.33, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: QELOIXSGJMIHBZ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 361.38, ALogP 3.12, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c2c1CCCC2
InChIKey: NPNOMACTPXEJJY-PTNGSMBKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 336.39, ALogP 3.4, HBA 2, HBD 3, PSA 82.19, QED 0.75
Compound (SMILES): CC(=O)c1cc(O)c(O)cc1C[C@@H](C)[C@@H](C)Cc1cc(O)c(O)cc1C(C)=O
InChIKey: KMYXXSBBABLDMV-TXEJJXNPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory activity against human platelet 12-lipoxygenase (12-HLO)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 386.44, ALogP 3.97, HBA 6, HBD 4, PSA 115.06, QED 0.42
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C(CS)Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: YOWOQWLJRHUIFT-HDZPVEPVSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 541.67, ALogP 2.01, HBA 6, HBD 5, PSA 136.04, QED 0.24
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H](OC(=O)NC(CS)Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: DLJQWTYQJUYEKO-AMFMAGFRSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 557.67, ALogP 2.37, HBA 7, HBD 5, PSA 145.27, QED 0.24
Compound (SMILES): Cc1cc2c(OC[C@H](O)CN3CC[C@@H](c4ccc5sccc5c4)C[C@@H]3C)cccc2[nH]1
InChIKey: CYRDVRSSLKLLEE-CZTZKLFOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at 5-HT reuptake site labeled with [3H]paroxetine
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 434.61, ALogP 5.7, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: FOGMNVRCPAJQDZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 591.75, ALogP 5.83, HBA 6, HBD 2, PSA 79.9, QED 0.31