lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)/C=C1\N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)CC12CCCCCC2
InChIKey: VUVOEWLUOKHLID-ULJHMMPZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration that gives 50% inhibition for binding of 125-I-[Sar1, IIe8] angiotensin to Angiotensin II receptor, type 1 in bovine adrenal cortex membrane.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 485.59, ALogP 5.05, HBA 6, HBD 1, PSA 101.07, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](NC(C)=O)N(C)C(=O)c2ccc3ccccc3c2)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: MGMUQERCRNYNDZ-HRASGPAHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1576.26
Compound (SMILES): CCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: SVYNUDCPLSYJGY-RRPNLBNLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.74, ALogP 8.3, HBA 3, HBD 2, PSA 58.56, QED 0.18
Compound (SMILES): CCOc1nn(-c2ccc(C)c(C)c2)c(O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: AZJLPOMBLDBEII-OCOZRVBESA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482.52, ALogP 5.11, HBA 9, HBD 3, PSA 146.6, QED 0.26
Compound (SMILES): COc1ccc(CNC(=O)CCCCCCCC(=O)NCc2ccc(OC)c(O)c2)cc1O
InChIKey: CVZKHXWHEOFMNC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: [Ca2+] influx into human embryonic kidney HEK293 cells overexpressing human VR1
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 458.56, ALogP 3.78, HBA 6, HBD 4, PSA 117.12, QED 0.32
Compound (SMILES): CCOC(=O)/C=C1/C(C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PMOPIBNBQVNSQV-MOSHPQCFSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration that gives 50% inhibition for binding of 125-I-[Sar1, IIe8] angiotensin to Angiotensin II receptor, type 1 in bovine adrenal cortex membrane.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 417.47, ALogP 3.35, HBA 6, HBD 1, PSA 101.07, QED 0.49
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CCCCC)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: UBSOIXBGYRXSJF-DMCQDZEQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 671.96, ALogP 6.6, HBA 6, HBD 5, PSA 136.99, QED 0.08
Compound (SMILES): CN(C)CCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: HYJGKLJJZPCABL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 330.83, ALogP 4.92, HBA 2, HBD 0, PSA 8.17, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)CCCC/C=C/CCCCCCCCCCCCC(=O)NCc2ccc(OC)c(O)c2)cc1O
InChIKey: WAKFRPZVVBJKDJ-PKNBQFBNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 610.84, ALogP 7.85, HBA 6, HBD 4, PSA 117.12, QED 0.07
Compound (SMILES): CC(C)N1CCN(CCN(C)CCc2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)C1=O
InChIKey: NGNPLUIBWZYBFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 456.99, ALogP 5.04, HBA 3, HBD 0, PSA 31.72, QED 0.48
Compound (SMILES): CN(CCc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12)CCN1CCNC1=O
InChIKey: YXKQXQPNOITGIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 414.91, ALogP 3.92, HBA 3, HBD 1, PSA 40.51, QED 0.64
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
InChIKey: RVAIAUUNPHNKKA-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to L-type calcium channel 1,4-DHP binding site of rat ventricular myocytes
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 441.47, ALogP 3.36, HBA 5, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
InChIKey: JCYWSLRBVSKYOR-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to L-type calcium channel 1,4-DHP binding site of rat ventricular myocytes
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 497.58, ALogP 4.92, HBA 5, HBD 1, PSA 64.63, QED 0.28
Compound (SMILES): CCOC(=O)/C=C1\N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)CC1(CC)CC
InChIKey: JNYGGWPRWHVUGL-JCMHNJIXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration that gives 50% inhibition for binding of 125-I-[Sar1, IIe8] angiotensin to Angiotensin II receptor, type 1 in bovine adrenal cortex membrane.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.55, ALogP 4.52, HBA 6, HBD 1, PSA 101.07, QED 0.39
Compound (SMILES): COc1cc(CNC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)ccc1O
InChIKey: AIWKJRHLRUDIQV-CZUORRHYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.4, ALogP 3.26, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): CN(CCCN1CCNC1=O)CCc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12
InChIKey: ZAQPOHRAWKETHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 428.94, ALogP 4.31, HBA 3, HBD 1, PSA 40.51, QED 0.58
Compound (SMILES): COc1cc(CNC(=O)/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)ccc1O
InChIKey: SRCYPPPJXGPXQE-AFBKPRHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.69, ALogP 7.4, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccc(Oc2ccccc2)cc1
InChIKey: IGOWKCVUJOXVRU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [1251][Sar1,IIe8]AII from rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 591.75, ALogP 8.56, HBA 6, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): COc1cc(CNC(=O)/C=C(\C)CCC=C(C)C)ccc1O
InChIKey: JIRSHWRMZHPTND-GXDHUFHOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 303.4, ALogP 3.71, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2c[nH]nc2N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: YXWBCCCXEOEBKA-LVHDMYAHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1532.77
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)c2c[nH]nc2N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: YXWBCCCXEOEBKA-ULXUPJJMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1532.77
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2cnccn2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: DKHJWIXMAWPACL-RXBSUXAISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1529.77
Compound (SMILES): CC(C)(C)CCNC(=O)c1ccc(-n2ccc3ccccc32)cc1
InChIKey: WFFDNQLEAMWQBV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 320.44, ALogP 4.8, HBA 2, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): CC(C)(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: QHJYMHIZURGIPU-YNAQIGMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 687.88, ALogP 4.5, HBA 9, HBD 4, PSA 169.36, QED 0.23
Compound (SMILES): CC(C)(C)CC1CCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: GXKQSVOQUMYOED-HZTNGUQMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.85, ALogP 4.11, HBA 9, HBD 4, PSA 169.36, QED 0.23
Compound (SMILES): CN(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: QDBIHKYFJADMNR-HZTNGUQMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 674.84, ALogP 2.62, HBA 10, HBD 4, PSA 172.6, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: QYTJNGKCKAAPFJ-YNAQIGMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 702.85, ALogP 2, HBA 11, HBD 4, PSA 181.83, QED 0.22
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)N3CCCC3)=C(CSc3nc(=O)c(=O)[nH]n3C)CS(=O)(=O)[C@H]12
InChIKey: CSHLZLLBIGKRRN-MEDUHNTESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Leukocyte Elastase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.52, ALogP -1.95, HBA 10, HBD 1, PSA 151.74, QED 0.29
Compound (SMILES): COc1cc(CNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)ccc1O
InChIKey: FGFIMXXLJAZRKO-IGHSUZHJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.61, ALogP 6.55, HBA 3, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): CCCCCCCN1CCc2c(ccc3nc(O)c(O)nc23)C1
InChIKey: KDSLKQNSHOVUMN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.42, ALogP 3.37, HBA 5, HBD 2, PSA 69.48, QED 0.8
Compound (SMILES): COCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIKey: DQMKVEMOQGAQPC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 from platelets
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 318.38, ALogP 4.49, HBA 4, HBD 0, PSA 40.19, QED 0.54
Compound (SMILES): CCOC(=O)/C=C1\C2C3C=CC(CCC3)C2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QAMZVCDYTWQOKZ-LFVJCYFKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.58, ALogP 4.54, HBA 6, HBD 1, PSA 101.07, QED 0.31
Compound (SMILES): COc1cc(CNC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C)ccc1O
InChIKey: MCXBWGHOXCXUTP-VBYAGUOWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 371.52, ALogP 5.44, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): CCCCCCOc1ccc(C(=O)NCC2CCCC(C)(C)C2)cc1
InChIKey: CHQQIHRGHALTIR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 345.53, ALogP 5.59, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)C)cc1F
InChIKey: FLXDMWLJSWWEJF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 705.73, ALogP 6.42, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): CCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: PLKVKLNGSGPVQK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 750.65, ALogP 6.68, HBA 9, HBD 2, PSA 141.39, QED 0.17
Compound (SMILES): CCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: CXWWEEPXHXDTJM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 706.2, ALogP 6.57, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIKey: NDPHFBYLOVVWLR-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 457.43, ALogP 4.05, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): CCC1=C(C(=O)OCc2ccc(C(=O)O)cc2)N2C(=O)[C@H](OC)[C@H]2S(=O)(=O)C1
InChIKey: KFDKLAUDTCGQDP-GOEBONIOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Second order rate constant for the in vitro inhibitory activity against human leukocyte elastase
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.42, ALogP 0.7, HBA 7, HBD 1, PSA 127.28, QED 0.54
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: QOMAMPFLZMKZSC-MQWYVQAMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 614.83, ALogP 4.16, HBA 6, HBD 5, PSA 145.86, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: CICWZYQUHWHSDU-KHPPLWFESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 459.72, ALogP 8.22, HBA 3, HBD 2, PSA 58.56, QED 0.14
Compound (SMILES): CC1(C)CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C1=O
InChIKey: RYQPJXOPUYSISP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 462.59, ALogP 4.48, HBA 5, HBD 0, PSA 66.92, QED 0.43
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: ZRLRZCJLKJGBOO-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 433.57, ALogP 6.05, HBA 5, HBD 2, PSA 52.93, QED 0.52
Compound (SMILES): CN(CCSc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: GCRNKAUJTRHQHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.98, ALogP 4.47, HBA 4, HBD 1, PSA 40.51, QED 0.52
Compound (SMILES): Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIKey: OQJBIAYSKVCHAG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 from platelets
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.35, ALogP 4.65, HBA 3, HBD 0, PSA 30.96, QED 0.55
Compound (SMILES): CN1CCc2c(ccc3nc(O)c(O)nc23)C1
InChIKey: LETZOEYFMVLAIR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 1.03, HBA 5, HBD 2, PSA 69.48, QED 0.71
Compound (SMILES): CCOC(=O)/C=C1\N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)CC12CCCC2
InChIKey: UPFPNGZNCQRTJY-JCMHNJIXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration that gives 50% inhibition for binding of 125-I-[Sar1, IIe8] angiotensin to Angiotensin II receptor, type 1 in bovine adrenal cortex membrane.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.53, ALogP 4.27, HBA 6, HBD 1, PSA 101.07, QED 0.44
Compound (SMILES): CCCCCCOc1ccc(C(=O)NCC2CCCCC2(C)C)cc1
InChIKey: UVNZZRWPQHARRZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 345.53, ALogP 5.59, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CSc1ccc2c(c1)C(CCN)=CC2
InChIKey: RTASPUXNIKGFBD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: pKi value for Dopamine receptor D1 binding site
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 205.33, ALogP 2.7, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: YCOIIHDSLBTVOU-XDJWFVSOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 599.73, ALogP 1.97, HBA 9, HBD 3, PSA 143.5, QED 0.32
Compound (SMILES): O=C(COc1ccccc1)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: PLGNSUDOWASPAQ-DAMQTCOWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 603.71, ALogP 1.34, HBA 10, HBD 3, PSA 152.73, QED 0.37
Compound (SMILES): O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)CO1
InChIKey: RMNNILASEWTICU-ARXPIFDKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 603.71, ALogP 2.07, HBA 10, HBD 3, PSA 152.73, QED 0.31
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2)CC1
InChIKey: NILZUNSWBMWMBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor antagonist activity, concentration which gave 50% reduction of the 5-HT-induced contractions in the guinea pig ileum
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.88, ALogP 2.91, HBA 6, HBD 1, PSA 68.03, QED 0.6
Compound (SMILES): C[C@@](O)(CSc1ccc(N)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: FWRSZVPNBCWJAI-MRXNPFEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 415.39, ALogP 3.68, HBA 6, HBD 3, PSA 118.49, QED 0.29
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: UJXLXJDUNDJGJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.9, ALogP 2.64, HBA 7, HBD 1, PSA 94.33, QED 0.59
Compound (SMILES): CC(C)CC(C(=O)NC1(C#N)CC1)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIKey: NFPGSXXWQGSUON-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.57, ALogP 4.07, HBA 4, HBD 2, PSA 68.16, QED 0.71
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCc3ccc(C(F)(F)F)cc3)ccc2N1C
InChIKey: NQPMWIYNKZJLNB-DHLKQENFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of PDBU from recombinant Protein kinase C alpha with phosphatidylserine
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 505.58, ALogP 4.55, HBA 4, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): CCCCC1(CCCC)[C@H](O)[C@H](c2cccc(N)c2)c2cc(N(C)C)ccc2S(=O)(=O)N1C
InChIKey: GGDKNYPWJCZLCW-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 473.68, ALogP 4.58, HBA 5, HBD 2, PSA 86.87, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
InChIKey: KBNPAUMJJDMVAX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.49, ALogP 4.2, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): CN(C)CCSc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: ZRYMWGZUXUGIKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 348.87, ALogP 5.08, HBA 3, HBD 0, PSA 8.17, QED 0.59
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl
InChIKey: CPHUWRHMKFXMHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 371.91, ALogP 4.84, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCCCCCCCCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C21
InChIKey: OQAFAMDVWLVULW-VIGVJPASSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 616.78, ALogP 3.51, HBA 10, HBD 6, PSA 181.62, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCC(CNC(=O)OCC(Cl)(Cl)Cl)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: XNAWXALRYUGAJB-PGYNUPFDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 822.18, ALogP 4.16, HBA 11, HBD 5, PSA 207.69, QED 0.13
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](NC(C)=O)N(C)C(=O)c2ccc3ccccc3c2)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: MGMUQERCRNYNDZ-NJBUMNMXSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1576.26
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](NC(C)=O)NC(=O)c2ccc3ccccc3c2)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: YBOZJLDDASMPAF-ZQHGQJHWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 1562.24
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](NC(C)=O)NC(=O)c2ccc3ccccc3c2)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: YBOZJLDDASMPAF-LKWWMHKBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1562.24
Compound (SMILES): O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)CO1
InChIKey: HITZLXHHRLNIJO-KYYACDKCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 612.72, ALogP 2.05, HBA 9, HBD 4, PSA 159.29, QED 0.36
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: UFVZMUBVKRFVII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 424.33, ALogP 3.56, HBA 6, HBD 1, PSA 68.03, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2ccc3[nH]c(-c4ccc(Cl)s4)nc3c2)cc1
InChIKey: CGOMOGYAVNRLKF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of the compoumd to human coagulation factor Xa
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 522.05, ALogP 6.2, HBA 5, HBD 2, PSA 91.92, QED 0.28
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OC)c(OC)c(OC)c3C2=O)cc1O
InChIKey: CEWHDEVAWUZGKB-ZSOIEALJSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration that cause a 50% inhibition in tubulin assembly as measured by an increase in turbidity using microtubule assembly assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.35, ALogP 3.04, HBA 7, HBD 1, PSA 83.45, QED 0.82
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(C(CC4CCC4)C(=O)NCC#N)c3)cc2)CC1
InChIKey: TYUMDJNJIRAFAF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.57, ALogP 4.02, HBA 4, HBD 1, PSA 59.37, QED 0.69
Compound (SMILES): CC[C@H](C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: BBIBCNWGHJGDOJ-JINQPTGOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 418.59, ALogP 4.26, HBA 4, HBD 1, PSA 59.37, QED 0.65
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCc3ccccc3)ccc2N1C
InChIKey: CRPJNMJMYOTWPH-DHLKQENFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of PDBU from recombinant Protein kinase C alpha with phosphatidylserine
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 437.58, ALogP 3.53, HBA 4, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)/C=C/C=C/c3ccc(C(F)(F)F)cc3)ccc2N1C
InChIKey: WOLVEMPZUIFSII-IHHOKICGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of PDBU from recombinant Protein kinase C alpha with phosphatidylserine
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.55, ALogP 4.41, HBA 4, HBD 3, PSA 81.67, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCc2ccc(OC)c(O)c2)cc1O
InChIKey: SIKIVIYTXSECIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 612.85, ALogP 8.07, HBA 6, HBD 4, PSA 117.12, QED 0.08
Compound (SMILES): Cc1cc2nc(O)c(O)nc2c2c1CN(C)CC2
InChIKey: AQXRNMKSWABMQI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 1.34, HBA 5, HBD 2, PSA 69.48, QED 0.73
Compound (SMILES): CCCCCCCN1CCc2c(c([N+](=O)[O-])cc3nc(O)c(O)nc23)C1
InChIKey: RNJFMSDPKZYZDL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 3.28, HBA 7, HBD 2, PSA 112.62, QED 0.44
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1cccc(Cl)c1
InChIKey: YMYTZPFVYVJDMW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [1251][Sar1,IIe8]AII from rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 534.1, ALogP 7.42, HBA 5, HBD 1, PSA 77.24, QED 0.22
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccc(Cl)cc1
InChIKey: LWMXRVDTQJPEEB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [1251][Sar1,IIe8]AII from rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 534.1, ALogP 7.42, HBA 5, HBD 1, PSA 77.24, QED 0.22
Compound (SMILES): CC(C)N1CCN(CCN(C)CCOc2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)C1=O
InChIKey: AAJVCKWMBZMPTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 472.99, ALogP 4.88, HBA 4, HBD 0, PSA 40.95, QED 0.45
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: OPBPHLVGACLRDS-FBVRXQNRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 680.89, ALogP 4.11, HBA 7, HBD 6, PSA 174.54, QED 0.14
Compound (SMILES): C=CCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=C)C(=O)NCC(C)C
InChIKey: QCRXTYWENHEHMM-UCJDAUIDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 668.92, ALogP 5.5, HBA 6, HBD 5, PSA 145.86, QED 0.07
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
InChIKey: JFJZZMVDLULRGK-URLMMPGGSA-O
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay
Measurement: IC50 = 78800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): CC/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: QMIRYAIGBBPWGB-RMLRFSFXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.58, ALogP 5.46, HBA 6, HBD 1, PSA 76.99, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)N(C)C=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: IMXARGZBPGLZSD-HBMDWHJPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1560.27
Compound (SMILES): O=C(O)c1cc(-c2ccccc2F)ccc1O
InChIKey: LFRHISOKBMDTDQ-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD using ACMS substrate by spectrometry
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 232.21, ALogP 2.9, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1nc2cc(Cl)c(Cl)cc2nc1O
InChIKey: KEFJRXOVMHQELF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for in vitro inhibition of cortical slice at NMDA receptor
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 398.23, ALogP 2.76, HBA 6, HBD 2, PSA 109.25, QED 0.7
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: OOYQGDVIRBFSHS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [1251][Sar1,IIe8]AII from rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 499.66, ALogP 6.77, HBA 5, HBD 1, PSA 77.24, QED 0.25
Compound (SMILES): Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccccc3)ccc21
InChIKey: GDTDKXHDHSUROH-OAQYLSRUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 446.55, ALogP 3.65, HBA 6, HBD 2, PSA 95.3, QED 0.34
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1F
InChIKey: QQMNYPQIZBQLSK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 723.75, ALogP 6.72, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CC(C)(C)C)cc1F
InChIKey: HGKMEGXYIQVEIT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 717.79, ALogP 6.84, HBA 8, HBD 2, PSA 132.16, QED 0.15
Compound (SMILES): NC(=O)c1cn([C@@H](CO)CCn2ccc3cc(OCCCc4ccccc4)ccc32)cn1
InChIKey: KMKASOHNRHRTHJ-OAQYLSRUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 432.52, ALogP 3.57, HBA 6, HBD 2, PSA 95.3, QED 0.35
Compound (SMILES): O=S(=O)(O)c1cc(O)c(/N=N/c2c(O)c(O)cc3ccccc23)c2ccccc12
InChIKey: MJYPVDIDQNLOSV-QURGRASLSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.41, ALogP 4.77, HBA 7, HBD 4, PSA 139.78, QED 0.22
Compound (SMILES): CC(C)(C)[C@@H]1NC(=O)C(CN(O)C=O)CCCCCCCCCNC1=O
InChIKey: GXQYQFOZGUYSTC-OEMAIJDKSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Binding affinity against Co(II)-substituted Escherichia coli peptide deformylase was determined
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 369.51, ALogP 2.23, HBA 4, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): COc1ccc(CNc2ncnc3c(OC)c(OC)c(OC)cc23)cc1OC
InChIKey: JCUWSQFQCXGGGK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 385.42, ALogP 3.28, HBA 8, HBD 1, PSA 83.96, QED 0.63
Compound (SMILES): CCCOc1ccccc1CNc1ncnc2c(OC)c(OC)c(OC)cc12
InChIKey: PPFYNUGDSIHBIJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.45, ALogP 4.06, HBA 7, HBD 1, PSA 74.73, QED 0.6
Compound (SMILES): COc1cccc(CNc2ncnc3c(OC)c(OC)c(OC)cc23)c1
InChIKey: IATGPZYGDJTYBV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.39, ALogP 3.28, HBA 7, HBD 1, PSA 74.73, QED 0.7
Compound (SMILES): COc1cc2c(=NCc3ccccc3)[nH]cnc2c(OC)c1OC
InChIKey: ZGIXGZXRVWEURP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.37, ALogP 2.69, HBA 5, HBD 1, PSA 68.73, QED 0.78
Compound (SMILES): CCCCCCOc1ccc2c(c1)c(CC[C@H](CO)n1cnc(C(N)=O)c1)cn2C
InChIKey: QBDQBFOJTONVKG-GOSISDBHSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.53, ALogP 3.6, HBA 6, HBD 2, PSA 95.3, QED 0.44
Compound (SMILES): CCCCCCOc1ccc2c(ccn2CC[C@H](CO)n2cnc(C(N)=O)c2)c1
InChIKey: XUGIIFLBIZZJRZ-GOSISDBHSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 398.51, ALogP 3.52, HBA 6, HBD 2, PSA 95.3, QED 0.46
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC)cc1F
InChIKey: VZHDEOBUFRQDCW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 691.7, ALogP 6.03, HBA 9, HBD 2, PSA 141.39, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: GXIUIYUKUJOLLM-WWBLIYEFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1580.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: GMRVYKXHXXRDKN-NLVDHLGFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1587.84
Compound (SMILES): COc1ccc(/C=C2\Oc3c(cc(OC)c(OC)c3OC)C2=O)cc1F
InChIKey: DYUXFZOEYWGGGZ-ZSOIEALJSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration that cause a 50% inhibition in tubulin assembly as measured by an increase in turbidity using microtubule assembly assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.34, ALogP 3.48, HBA 6, HBD 0, PSA 63.22, QED 0.76
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: JONDBPJBTWQNDY-RCEFDBTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined on delta [3H]DPDPE site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 4.84 nM (pChEMBL 8.3100004196167)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07