lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)Cc1cc(O)nc2cc(I)ccc12
InChIKey: PJEBBAUKCGEXOC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity at glycine co-agonist site of rat NMDA receptor
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 365.06, ALogP 2.22, HBA 3, HBD 3, PSA 90.65, QED 0.56
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](N)C(C)C)CC2)cc1
InChIKey: GRAGHFIYRPTBJY-QHCPKHFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.59, ALogP 3.35, HBA 5, HBD 1, PSA 75.87, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)Oc1nsnc1-c1c(Cl)cccc1Cl
InChIKey: SIMFRELFPMFAIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory effect on HIV-1 RT activity using template primer,poly (rA)-oligo (dT)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 360.27, ALogP 4.74, HBA 5, HBD 0, PSA 55.32, QED 0.77
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)C(C)C)CC2)cc1
InChIKey: GRAGHFIYRPTBJY-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 417.59, ALogP 3.35, HBA 5, HBD 1, PSA 75.87, QED 0.42
Compound (SMILES): OC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1
InChIKey: VJZJGRMLFMJRGG-FZMZJTMJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity at Leutinizing releasing hormone receptor in rat pituitary using [125I]leuprolide as radioligand
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.18, ALogP 2.45, HBA 5, HBD 1, PSA 56.51, QED 0.94
Compound (SMILES): Clc1ccc([C@@]2(Cn3ccnc3)OC[C@H](COc3ccccc3)O2)c(Cl)c1
InChIKey: ULBMAQGEGSSJMC-PXNSSMCTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity at Leutinizing releasing hormone receptor in rat pituitary using [125I]leuprolide as radioligand
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.28, ALogP 4.54, HBA 5, HBD 0, PSA 45.51, QED 0.6
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c32)c2cc(O)c([N+](=O)[O-])cc21
InChIKey: AEPFEKCKSRFWJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of 3'-processing (TC) in the presence of Mn2+ in vitro 
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 443.41, ALogP 4.47, HBA 8, HBD 2, PSA 169.88, QED 0.52
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3ccc(O)c([N+](=O)[O-])c32)c2cc(O)c([N+](=O)[O-])cc21
InChIKey: MCRHMHKHIGHINP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of 3'-processing (TC) in the presence of Mn2+ in vitro 
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 398.42, ALogP 4.56, HBA 6, HBD 2, PSA 126.74, QED 0.56
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3ccccn3)ccc12
InChIKey: PGZNBGNFRZPXEQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 338.36, ALogP 2.6, HBA 6, HBD 0, PSA 64.8, QED 0.73
Compound (SMILES): COC(=O)COc1ccc2c(=O)c(C)c(N3CCOCC3)oc2c1C
InChIKey: KXLGRSATCBNZCC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 347.37, ALogP 1.8, HBA 7, HBD 0, PSA 78.21, QED 0.78
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OC)CC2)cc1
InChIKey: XMLVVFKBGQDKNU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.5, ALogP 3.6, HBA 5, HBD 0, PSA 59.08, QED 0.46
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCNCC2)cc1
InChIKey: JDYFFOLXVFGXNI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 318.46, ALogP 3.12, HBA 4, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): Cc1cc(C(C)C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIKey: HNFKKQSEFIJHEP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human Platelet assessed as reduction in 22Na+ uptake
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 297.38, ALogP 0.94, HBA 3, HBD 2, PSA 115.61, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](O)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: FTQUTXYBANDKFP-CTNGQTDRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.45, ALogP 2.34, HBA 6, HBD 3, PSA 111.99, QED 0.42
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: VXCNHQRMEWBANV-YCTJGOQLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitor binding of wild-type HIV PR
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 733.78, ALogP 0.8, HBA 9, HBD 8, PSA 263.55, QED 0.08
Compound (SMILES): CCCCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: ZZZDSDWPAFVIDN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 418.58, ALogP 4.77, HBA 5, HBD 0, PSA 59.08, QED 0.34
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CN(CCP(=O)([O-])C(C)(C)P(=O)([O-])[O-])Cc1ccccc1.[K+].[K+].[K+]
InChIKey: JMGIINCTRXXXMM-KYOCUUOUSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for the squalene synthetase inhibitory activity in rat liver microsomal assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.61, ALogP 7.09, HBA 3, HBD 3, PSA 98.07, QED 0.17
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)CO)CC2)cc1
InChIKey: FHVOGKHFMPAIBO-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.54, ALogP 1.68, HBA 6, HBD 2, PSA 96.1, QED 0.41
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3c(Br)c(O)c(O)c(Br)c32)c2c(Br)c(O)c(O)c(Br)c21
InChIKey: SCVDYKNGBCEKLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of 3'-processing (TC) in the presence of Mn2+ in vitro 
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 656, ALogP 7.21, HBA 4, HBD 4, PSA 80.92, QED 0.23
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc(C=O)c(O)cc32)c2cc(O)c(C=O)cc21
InChIKey: ZLRCKGCSBDTDGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of 3'-processing (TC) in the presence of Mn2+ in vitro 
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 364.44, ALogP 4.37, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: WVFHCUSQLBYXPW-QUAQWQRWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibition of endothelin (ET-A) binding to porcine heart membranes 
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 908.07, ALogP 3.24, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): Cc1c(N2CCOCC2)oc2c(C)c(OCc3cccc4ccccc34)ccc2c1=O
InChIKey: KIILZBZTBPIJMV-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 415.49, ALogP 4.98, HBA 5, HBD 0, PSA 51.91, QED 0.47
Compound (SMILES): Cc1c(N2CCOCC2)oc2c(C)c(OCc3ccccc3)ccc2c1=O
InChIKey: LNRKQFHYYNRERJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 365.43, ALogP 3.83, HBA 5, HBD 0, PSA 51.91, QED 0.7
Compound (SMILES): CCC[C@@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: MJEAJLOGMRNZPB-FCHUYYIVSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of human Endothelin converting Enzyme-1 activity
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.62, ALogP 3.99, HBA 4, HBD 4, PSA 95.5, QED 0.4
Compound (SMILES): NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LAWVRGYBVSVDED-JYJNAYRXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 550.57, ALogP -3.63, HBA 8, HBD 9, PSA 281.42, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JQQPAMCEEOBVRO-DWIZJWFLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 620.6, ALogP -5.9, HBA 10, HBD 11, PSA 342.36, QED 0.05
Compound (SMILES): CCCC[C@@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: FYKGXPQHPALQCK-XZOQPEGZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of human Endothelin converting Enzyme-1 activity
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 482.65, ALogP 4.38, HBA 4, HBD 4, PSA 95.5, QED 0.36
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCO)c(=O)[nH]2)ccc1C
InChIKey: FTISVDOYNRZHMN-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.34, ALogP 1.14, HBA 5, HBD 3, PSA 87.12, QED 0.77
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCOC)c(=O)[nH]2)ccc1C
InChIKey: QGAHPLAIWRVDDY-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 317.39, ALogP 2.19, HBA 5, HBD 2, PSA 76.12, QED 0.77
Compound (SMILES): O=C(O)CCC/C=C1/C[C@H]2CC[C@H](/C=N/NC(=O)Nc3ccccc3)[C@H]2C1
InChIKey: TYVBLADYKHCZPO-VMKHBPOISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 369.47, ALogP 4.41, HBA 3, HBD 3, PSA 90.79, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: DHZSRYYUAYXLLX-OXQOHEQNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.48, ALogP 3.62, HBA 5, HBD 2, PSA 91.76, QED 0.47
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCSCCC(=O)O
InChIKey: GEGZUKCXRBOEAP-MAEOAUKBSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Affinity for mouse Prostanoid EP1 receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCC[C@@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: FYOBGEVGGRZAKF-DHIUTWEWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.54, ALogP 4.4, HBA 5, HBD 2, PSA 91.76, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)CC)cc2)CC1
InChIKey: MRYDVIQPLWEQDJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 348.44, ALogP 2.82, HBA 5, HBD 0, PSA 59.08, QED 0.53
Compound (SMILES): CN1C(=S)C(C(=O)Nc2ccccc2)c2cc(Cl)ccc21
InChIKey: LKNJAWRXHXSFKQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.81, ALogP 3.84, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: PURDMSRYPDDRFJ-BUHCESQUSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Compound was tested for inhibitory activity against ACAT from Caco-2 microsome in human
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.77, ALogP 10.35, HBA 1, HBD 1, PSA 29.1, QED 0.17
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)co2)cc1
InChIKey: YJLMHUBBYHISAU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 319.41, ALogP 3.66, HBA 4, HBD 0, PSA 32.51, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: SCWAYFHXVIGQKN-DXCYWJGUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 993.18, ALogP 2.27, HBA 9, HBD 11, PSA 329.39, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccc(-c3ccccc3)cc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DNYYJQPHMWSUJW-GAUDMLSGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 698.76, ALogP -1.35, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccccc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: XSBCDEUAXRNIMC-TVISWJTBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 622.66, ALogP -3.02, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): O=c1c(Br)cc(Br)c2n1CC1CNCC2C1
InChIKey: UIRFWXCFBPYLDL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 348.04, ALogP 2.08, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): O=c1c(Cl)cc(Cl)c2n1CC1CNCC2C1
InChIKey: MBFUUTUPEKSDBX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 259.14, ALogP 1.86, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CWEDQTIHVNMFPX-SKIZQQFTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 634.63, ALogP -5.51, HBA 10, HBD 11, PSA 342.36, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CS(=O)(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PIRKTBPNORXZJD-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 684.69, ALogP -4.76, HBA 11, HBD 11, PSA 336.37, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: XPWGEIGKKBITIR-IEVKGZDRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibition of endothelin (ET-A) binding to porcine heart membranes 
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 836, ALogP 3.01, HBA 7, HBD 8, PSA 227.69, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HRAQSWKGRRUBDJ-FFEQYNEASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth muscle cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 950.15, ALogP 4.27, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCOC)c(=O)[nH]2)ccc1C
InChIKey: UUGQKIBDHXEZFF-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 303.36, ALogP 1.8, HBA 5, HBD 2, PSA 76.12, QED 0.85
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)O)c1
InChIKey: ORSJUPRAHPZYRL-XHTUOEPPSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human recombinant EP4 receptor expressed in HEK293 cell membranes after 120 mins by liquid scintillation counting method
Measurement: Ki = 0.396 nM (pChEMBL 9.399999618530273)
Descriptors: MW 436.57, ALogP 2.85, HBA 6, HBD 3, PSA 104.06, QED 0.32
Compound (SMILES): CN1C(=S)C(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMQPQXPWWRMDGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.37, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: TVAKGPNWRYKDTE-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 489.66, ALogP 4.28, HBA 6, HBD 1, PSA 88.18, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: ULKYPKCVQKXPOK-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 546.56, ALogP -4.76, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: MXKNSGFKNLHMML-DCGLDWPTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 543.58, ALogP -4.64, HBA 8, HBD 9, PSA 290.29, QED 0.05
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: ISSFWLVXRAXPAT-DCGLDWPTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 544.57, ALogP -4.04, HBA 8, HBD 9, PSA 284.5, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CS(=O)(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: BYAJINXSXQREIN-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 578.56, ALogP -6.08, HBA 10, HBD 10, PSA 316.14, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NOGJEZSRANWTRH-OXKPXZTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 562.56, ALogP -5.74, HBA 9, HBD 10, PSA 305.06, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: SNKLZYNRZMCEJU-YFKTTZPYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 604.6, ALogP -4.91, HBA 10, HBD 11, PSA 319.3, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: SNKLZYNRZMCEJU-BJDJZHNGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 604.6, ALogP -4.91, HBA 10, HBD 11, PSA 319.3, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(N)=O
InChIKey: SFIHQZFZMWZOJV-HZJYTTRNSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 279.47, ALogP 5.29, HBA 1, HBD 1, PSA 43.09, QED 0.34
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1
InChIKey: YXAYUWVURAQPQH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 335.48, ALogP 4.13, HBA 4, HBD 0, PSA 19.37, QED 0.71
Compound (SMILES): C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(Cl)cn1
InChIKey: CFDQJOHGVLWVTM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.77, ALogP 3.02, HBA 5, HBD 1, PSA 62.14, QED 0.75
Compound (SMILES): Cc1cc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)O)ccc1O
InChIKey: KZNUTTVPLNHFID-ZVAONMGWSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Affinity for mouse Prostanoid EP1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.54, ALogP 2.71, HBA 6, HBD 4, PSA 115.06, QED 0.32
Compound (SMILES): O=C1C[C@H](N2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)CC2)N1
InChIKey: FDVYBGCVXDDGND-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 357.45, ALogP 1.51, HBA 5, HBD 1, PSA 61.88, QED 0.43
Compound (SMILES): N[C@@H](CSc1ccccc1)C(=O)O
InChIKey: XYUBQWNJDIAEES-QMMMGPOBSA-N
Target: Asc-type amino acid transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63116
Assay: Inhibition of asc-1 mediated [3H]-D-serine uptake in P2 fraction of rat forebrain synaptosomes after 4 mins by beta scintillation counting
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 197.26, ALogP 1.19, HBA 3, HBD 2, PSA 63.32, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: AZIKMAUKISIWPM-YJPGHSHVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 984.16, ALogP 4.46, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: XNNDVZWCQPPMHC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 556.58, ALogP 6.05, HBA 4, HBD 3, PSA 104.73, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: OIKPHPKYVGTXMU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 548.68, ALogP 6.82, HBA 3, HBD 3, PSA 95.5, QED 0.2
Compound (SMILES): c1ccc(CN2CCN(Cc3coc(-c4ccccc4)n3)CC2)cc1
InChIKey: ZXKDQKMGPBQZPF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 333.44, ALogP 3.66, HBA 4, HBD 0, PSA 32.51, QED 0.71
Compound (SMILES): CCc1cccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C(C)(C)C)cc2)c1
InChIKey: WTAGIESHCYGBPN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.64, ALogP 5.72, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VSEAEAOBIZHMFV-MHORFTMASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 636.69, ALogP -3.15, HBA 9, HBD 10, PSA 282, QED 0.07
Compound (SMILES): c1ccc(CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1
InChIKey: SUBIJFYEXXITCD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 349.5, ALogP 4.13, HBA 4, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WVKRQRRDBUVAHI-DWIZJWFLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 619.61, ALogP -6.71, HBA 10, HBD 10, PSA 350.65, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CCEWOJIAQCICDN-XDQVBPFNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 586.63, ALogP -3.88, HBA 9, HBD 9, PSA 273.21, QED 0.08
Compound (SMILES): O=C(O)CC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H]2C1
InChIKey: CVEKPZWYWRVWQT-HYJOPZHQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 416.43, ALogP 2.9, HBA 6, HBD 4, PSA 154.16, QED 0.23
Compound (SMILES): O=C(O)CCC/C=C1/C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H]2C1
InChIKey: USLKPRXFSNEHRG-JMZSYGSJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.46, ALogP 3.29, HBA 6, HBD 4, PSA 154.16, QED 0.16
Compound (SMILES): COc1ccc(OCCF)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIKey: NZVKWLWAFUSDQE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro inhibition of [11C]2 binding to Peripheral benzodiazepine receptor (PBR) in rat brain
Measurement: Ki = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 427.45, ALogP 5.53, HBA 4, HBD 0, PSA 48, QED 0.45
Compound (SMILES): COc1ccc(CSC[C@H](N)C(=O)O)cc1
InChIKey: PQPZSPJVMUCVAQ-JTQLQIEISA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 241.31, ALogP 1.34, HBA 4, HBD 2, PSA 72.55, QED 0.79
Compound (SMILES): O=C(NC1(C(=O)N[C@@H]2C(=O)N[C@H]2Oc2ccccc2)CCCCC1)OCc1ccccc1
InChIKey: AOOLAAKZAJVJMI-CTNGQTDRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity was measured against Cathepsin K
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 437.5, ALogP 2.64, HBA 5, HBD 3, PSA 105.76, QED 0.58
Compound (SMILES): CCOC(=O)Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl
InChIKey: PSNDZPLQTPVWJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 413.31, ALogP 4.69, HBA 5, HBD 2, PSA 85.25, QED 0.7
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VMUOFFFWZGGOFF-OPBYRSFKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity at Leutinizing releasing hormone receptor in rat pituitary using [125I]leuprolide as radioligand
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 704.66, ALogP 6.18, HBA 11, HBD 0, PSA 91.81, QED 0.16
Compound (SMILES): C1=C(c2cccnc2)C2CCC(CC1)N2
InChIKey: BACMDOCEIHERJI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]nicotine as radioligand
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CC(C)[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: ZWFZEAWYCOFELN-MRHIQRDNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 588.64, ALogP -3.94, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): C1=C(c2cccnc2)CC2CCC1N2
InChIKey: OWYJMZSLCXNXPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 186.26, ALogP 1.99, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
InChIKey: OLVDWCZCVVGDHW-PGUXBMHVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.53, ALogP -4.22, HBA 8, HBD 9, PSA 281.42, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PECKOTHCSJMAES-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 636.69, ALogP -3.15, HBA 9, HBD 10, PSA 282, QED 0.07
Compound (SMILES): CCC1SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIKey: PKIIHLJERYMZGK-TXRDPFJMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 574.62, ALogP -4.19, HBA 9, HBD 9, PSA 284.5, QED 0.08
Compound (SMILES): c1ccc(CN2CCC(NCc3coc(-c4ccccc4)n3)CC2)cc1
InChIKey: NCKGSESQGZBZQN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 347.46, ALogP 4.1, HBA 4, HBD 1, PSA 41.3, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: JABBSAWTMYXDMV-ZIHOSXRASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 908.07, ALogP 3.24, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BZXMYDKFWJVJCO-HAWWDHPOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibition of endothelin (ET-A) binding to porcine heart membranes 
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 936.12, ALogP 3.88, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): Nc1nc(SCc2ccccc2[N+](=O)[O-])c2[nH]cnc2n1
InChIKey: ZOPQOYFSTHMWDX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 302.32, ALogP 2.14, HBA 7, HBD 2, PSA 123.62, QED 0.33
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C)cc1
InChIKey: FFVQOXGUFBLTJA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.47, ALogP 4.32, HBA 5, HBD 2, PSA 85.25, QED 0.58
Compound (SMILES): O=C(O)CCC/C=C1/C[C@H]2CC[C@H](/C=N/NC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H]2C1
InChIKey: LBFCONLHNBQCSW-BRNKSBAXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 414.46, ALogP 4.32, HBA 5, HBD 3, PSA 133.93, QED 0.19
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)CC)CC2)cc1
InChIKey: BXDDBQXEMSRCFW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 374.53, ALogP 3.77, HBA 4, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): O=C(O)COC/C=C1/C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]2C1
InChIKey: SKIPWTBNIZVKIC-GBTCMZCFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.33, ALogP 3.54, HBA 5, HBD 4, PSA 120.25, QED 0.22
Compound (SMILES): O=C(c1cn(C(=O)N2CCOCC2)c2cc(OCc3ccccc3)ccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: WFKNYXXKGGWBAY-ALLRNTDFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 528.63, ALogP 4.5, HBA 8, HBD 1, PSA 85.69, QED 0.37
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(C(=O)[C@H]3CCN3)CC2)cc1)C1CC1
InChIKey: KMEARAZYHMRMGA-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 371.48, ALogP 1.55, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): NCCC(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: SZCLNIBNFBNHIY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 359.47, ALogP 1.54, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)OCc2ccccc2)CCCC1
InChIKey: FUOXCWBCJJDEKN-ZBFHGGJFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity was measured against Cathepsin K
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.41, ALogP 0.73, HBA 6, HBD 3, PSA 122.83, QED 0.49
Compound (SMILES): N[C@@H](CSCc1ccccc1)C(=O)O
InChIKey: GHBAYRBVXCRIHT-VIFPVBQESA-N
Target: Asc-type amino acid transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63116
Assay: Inhibition of asc-1 mediated [3H]-D-serine uptake in P2 fraction of rat forebrain synaptosomes after 4 mins by beta scintillation counting
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 211.29, ALogP 1.33, HBA 3, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccccc2)n1
InChIKey: ZFJZXGAFKPFNSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.31, ALogP 6.12, HBA 3, HBD 2, PSA 58.95, QED 0.55
Compound (SMILES): CCc1ccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: YHLCRZHSPHLZMD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 500.64, ALogP 5.72, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2cccc(C(F)(F)F)c2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VEUVXVVWIPGJHE-TVISWJTBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 690.66, ALogP -2, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCC(=O)O)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: BOHIOMJEXMWHQC-RNJOBUHISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 618.63, ALogP -4.52, HBA 10, HBD 11, PSA 319.3, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: BOHIOMJEXMWHQC-CYDGBPFRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 618.63, ALogP -4.52, HBA 10, HBD 11, PSA 319.3, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VNNMTZFLPCRBMP-MHORFTMASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 652.69, ALogP -3.44, HBA 10, HBD 11, PSA 302.23, QED 0.07
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: XPJYLZFRUZFVNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 481.41, ALogP 5.52, HBA 5, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: MTXYPFKQMNXTQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 448.31, ALogP 6.03, HBA 5, HBD 2, PSA 102.09, QED 0.38
Compound (SMILES): C[N+](C)(C)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)[N+](C)(C)C)C(N)=O
InChIKey: OAZBVGZFGARVDJ-DZUOILHNSA-P
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against mu-opioid receptor by using [3H]DAGO as radioligand in rat brain
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 669.87, ALogP -0.66, HBA 6, HBD 7, PSA 215.02, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DFGWDLNQNIFHBN-SRVKXCTJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 560.59, ALogP -4.37, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): CN(C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21)c1ccccc1
InChIKey: QCQJKCIAEVNGSS-XEGCMXMBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.54, ALogP 4.73, HBA 6, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): CCS(=O)(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(OCc3ccccc3)cc21
InChIKey: FXYSZQGLUKYBKT-ZZHFZYNASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 507.64, ALogP 4.4, HBA 8, HBD 1, PSA 90.29, QED 0.35
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(-c3ccccc3)cc21
InChIKey: WIBAMMUCSUETLG-XADRRFQNSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 456.57, ALogP 4.82, HBA 6, HBD 1, PSA 67.23, QED 0.45
Compound (SMILES): COc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1
InChIKey: SBXMILAGIXPXOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human Dopamine receptor D2 expressed in A9L cells by [3H]spiperone displacement.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 360.46, ALogP 3.47, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2cccc(OCc3ccccc3)c21
InChIKey: GICSEUMPYUINDH-CHQVSRGASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 486.6, ALogP 4.73, HBA 7, HBD 1, PSA 76.46, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIKey: XOHMQLINSWIUKO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 555.72, ALogP 6.14, HBA 4, HBD 3, PSA 98.74, QED 0.28