lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DWLPWFSRJAVSAY-NHMRECPWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Inhibition of radioligand [3H]AVP binding to V2 receptor in bovine kidney inner medulla membrane
Measurement: Kd = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 964.14, ALogP -3.32, HBA 14, HBD 9, PSA 353.72, QED 0.07
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-CHWSQXEVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CCCCC(CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-ZGTCLIOFSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Antibacterial activity against Escherichia coli Peptide deformylase. Ni
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CCN)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: FNUFKVJAONMVTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 631.18, ALogP 5.31, HBA 8, HBD 1, PSA 99.04, QED 0.15
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: OQHPRXYGKQHOKG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 687.29, ALogP 6.69, HBA 8, HBD 0, PSA 76.26, QED 0.09
Compound (SMILES): O=C(O)CN1CCC(NC(CCc2ccccc2)C(=O)O)C1=O
InChIKey: GIJLWESQACPTDV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration (isomer B) against Angiotensin I converting enzyme
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 320.35, ALogP 0.35, HBA 4, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCC(C)(C)CC4)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: PIEZQTZGRGZDED-GDLZYMKVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 592.87, ALogP 8.49, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCC5(CCCC5)CC4)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: AOVBJNVFOOZDSI-WJOKGBTCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 618.91, ALogP 9.02, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCC5(CC4)OCCO5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: IYGYRWANFOTYSP-GDLZYMKVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 622.85, ALogP 7.21, HBA 5, HBD 2, PSA 79.48, QED 0.17
Compound (SMILES): CC(C)c1ccc(NC(=O)N[C@@](C)(Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)cc1
InChIKey: WUKCFSLNDDXVRY-XIFFEERXSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 551.74, ALogP 6.83, HBA 3, HBD 4, PSA 98.91, QED 0.18
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccc(O)cc2)CCCCC1
InChIKey: DMQGYVMAKLBBJM-HKBQPEDESA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 569.66, ALogP 5.92, HBA 5, HBD 5, PSA 149.39, QED 0.13
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2ncc(CCC(=O)O)s2)cc1
InChIKey: ZRTVFODWHCWDGU-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.64, ALogP 5.56, HBA 5, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NOC(CCC(=O)O)C2)cc1
InChIKey: DDKUBXQGJKJPEX-YANBTOMASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 494.59, ALogP 4.72, HBA 5, HBD 4, PSA 129.12, QED 0.36
Compound (SMILES): O=C(O)CN1CCCCC(NC(CCc2ccccc2)C(=O)O)C1=O
InChIKey: XTSOOWSZQOXSCQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration (isomer B) against Angiotensin I converting enzyme
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.4, ALogP 1.13, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1CCCc1ccccc1
InChIKey: KRUBQUVNIYCARV-KAYWLYCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at Serotonin transporter using [3H]citalopram as radioligand from rat brain
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 441.66, ALogP 6.24, HBA 3, HBD 0, PSA 9.72, QED 0.37
Compound (SMILES): CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1
InChIKey: YZQLWPMZQVHJED-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 389.61, ALogP 6.68, HBA 3, HBD 1, PSA 46.17, QED 0.5
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Eight point inhibitory concentration against Cell division cycle 25B was determined
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): CCCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: DSPFLPVXXJIJIM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Eight point inhibitory concentration against Cell division cycle 25B was determined
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 297.31, ALogP 2.98, HBA 4, HBD 3, PSA 90.39, QED 0.6
Compound (SMILES): CSc1ccc(/C=C2\C(=O)Nc3ccccc32)s1
InChIKey: FEISFUIEFYIRAS-FLIBITNWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 273.38, ALogP 3.96, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)/C(=C/c1[nH]c(C)cc1C)C(=O)N2
InChIKey: KRYNNRXFWOEDRQ-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 252.32, ALogP 3.43, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): CCCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1
InChIKey: ZJLSZFFLFLFHLB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 307.43, ALogP 3.81, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3c(OCc4ccccc4)cccc23)=C1O
InChIKey: QSNGRLIXHGUKJX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Eight point inhibitory concentration against Cell division cycle 25B was determined
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 361.35, ALogP 3.61, HBA 5, HBD 3, PSA 99.62, QED 0.62
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: FDTWFAPCNBHZFJ-ORUCKJHKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Inhibition of radioligand [3H]AVP binding to V2 receptor in bovine kidney inner medulla membrane
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1105.36
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cc(Br)cs1
InChIKey: ONXUHKXDKGXHFK-WDZFZDKYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.18, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1sccc1Br
InChIKey: ZGCKMTQNGWQKEN-CLFYSBASSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 306.18, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(F)cc2)cc1)C(=O)O
InChIKey: SNMFWHCQPZSLEZ-NHOMFQCRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.48, ALogP 5.37, HBA 3, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3c(-c4ccccc4)cccc23)=C1O
InChIKey: LOWPHESVUVBEAT-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Eight point inhibitory concentration against Cell division cycle 25B was determined
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.33, ALogP 3.7, HBA 4, HBD 3, PSA 90.39, QED 0.62
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: YYFCDZBIVJUBDR-XNTDXEJSSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 5.27, HBA 4, HBD 3, PSA 90.39, QED 0.36
Compound (SMILES): N#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1
InChIKey: BYBYHCOEAFHGJL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from human beta2 adrenoceptor by liquid scintillation counter
Measurement: Ki = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 466.59, ALogP 4.19, HBA 5, HBD 2, PSA 75.52, QED 0.41
Compound (SMILES): CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSC2(CCCCC2)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: OHEPVCIUSZALNG-NGTAMTFRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Inhibition of radioligand [3H]AVP binding to V2 receptor in bovine kidney inner medulla membrane
Measurement: Kd = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1095.32
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccc2)CCCCC1
InChIKey: YIVURXAOLPNGNO-HKBQPEDESA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 553.66, ALogP 6.22, HBA 4, HBD 4, PSA 129.16, QED 0.14
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccc([N+](=O)[O-])cc2)CCCCC1
InChIKey: XPRDWAMLFOLCLZ-HKBQPEDESA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 598.66, ALogP 6.13, HBA 6, HBD 4, PSA 172.3, QED 0.13
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: AFDXUTWMFMAQJO-PMERELPUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 554.65, ALogP 5.61, HBA 5, HBD 4, PSA 142.05, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: QMOBOOMEXBVLQJ-XJRVHGQPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 576.83, ALogP 7.99, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): O=C(O)CC1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity for alpha IIb beta-3 integrin
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): O=C(O)C[C@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: HEK cell adhesion mediated by alpha v beta 3 integrin
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): CNc1cccc(CCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C3)n1
InChIKey: KSSPHFGIOASRDE-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity for alpha IIb beta-3 integrin
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 451.45, ALogP 3.28, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): CC(C)(C)c1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PYEOTTIRNWCRHH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Eight point inhibitory concentration against Cell division cycle 25B was determined
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 311.34, ALogP 3.33, HBA 4, HBD 3, PSA 90.39, QED 0.56
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)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIKey: RVWZNRWHSOBHCH-YSMMXTGPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 910.08, ALogP 3.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
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)C(c1ccccc1)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DRQGVADKIBRYTL-YSMMXTGPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 910.08, ALogP 3.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GNRBLKLDFZWDTC-ALDIRDDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 882.03, ALogP 2.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1
InChIKey: NNFUWNLENRUDHR-HKBQPEDESA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Antagonistic activity against cloned human Bombesin receptor bb2 labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells; 0.66-1.3
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 584.68, ALogP 5.62, HBA 6, HBD 4, PSA 151.28, QED 0.14
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1n[nH]cc1Cl
InChIKey: GWLUGYITWVGWFU-YVMONPNESA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 245.67, ALogP 2.56, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1OC
InChIKey: VFVKUZVSXDUHAQ-XIFFEERXSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 613.72, ALogP 6.23, HBA 6, HBD 4, PSA 147.62, QED 0.12
Compound (SMILES): CCOc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1
InChIKey: UGDBOJPMQKHDTD-XIFFEERXSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 597.72, ALogP 6.62, HBA 5, HBD 4, PSA 138.39, QED 0.11
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: RNQDZMJJXVOUFD-PMERELPUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 554.65, ALogP 5.61, HBA 5, HBD 4, PSA 142.05, QED 0.16
Compound (SMILES): CNc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)ncn1
InChIKey: LRJOPQDEHYLGQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 424.92, ALogP 5.09, HBA 7, HBD 3, PSA 91.83, QED 0.41
Compound (SMILES): O=C(Nc1cccnc1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4cccnc4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: PFIHOIVFDOGGJU-GLGKVNTQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 746.87, ALogP 6.36, HBA 7, HBD 4, PSA 147.99, QED 0.11
Compound (SMILES): N[C@H](CC(=O)CP(=O)(O)O)C(=O)O
InChIKey: OLCWOBHEVRCMLO-SCSAIBSYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Binding affinity towards AMPA receptor using [3H]AMPA as radioligand; Inactive
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 211.11, ALogP -1.46, HBA 4, HBD 4, PSA 137.92, QED 0.41
Compound (SMILES): Cn1cc(Cl)c(/C=C2\C(=O)Nc3ccccc32)n1
InChIKey: CWXPHBALXZAFCS-TWGQIWQCSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.7, ALogP 2.57, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCc1ccc(/C=C2/C(=O)Nc3ccccc32)o1
InChIKey: RDCSKHKMKUBCAJ-UKTHLTGXSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.27, ALogP 3.33, HBA 2, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): Cc1ccc(/C=C2/C(=O)Nc3ccccc32)o1
InChIKey: DWJWWZSAYOTJGO-XYOKQWHBSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.25, ALogP 3.08, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(C(=O)O)cc1
InChIKey: YILTUWKDVMACDH-LCYFTJDESA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.27, ALogP 2.88, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: QLHTWDQJPOTDMV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 307.43, ALogP 4.16, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(-c3ccco3)cc2)cc1)C(=O)O
InChIKey: XHKNGLNAUZPBHP-NNAGEYCMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.55, ALogP 6.49, HBA 4, HBD 1, PSA 68.9, QED 0.27
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1ccccc1
InChIKey: BVONHINTCXADCU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity against matrix metalloprotease-2 (gelatinase-A).
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 708.8, ALogP 4.97, HBA 6, HBD 6, PSA 183.64, QED 0.03
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)COCc1ccccc1
InChIKey: SFORRVNMTYAPLQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity against matrix metalloprotease-2 (gelatinase-A).
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 708.8, ALogP 5.49, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: SQCCCUOOWHMPBF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 692.78, ALogP 6.28, HBA 8, HBD 0, PSA 76.26, QED 0.08
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCNC2)CCC1
InChIKey: DPHFYUMHDPCCRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2A receptor in CHO cells using 8-OH-DPA radioligand
Measurement: Ki = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 212.3, ALogP 2.23, HBA 2, HBD 1, PSA 16.96, QED 0.71
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccncc2)c1
InChIKey: ZZSZUFBTCXQQAJ-WDEPAJCISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 548.78, ALogP 7.21, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5(C)CC4CC(C)(C)C5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: KASNIBWOGHVEPM-JHEJJMGCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 632.94, ALogP 9.27, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCCC4C5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: LZMNCWKWGHRJMH-ZVAVAYMBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 590.86, ALogP 8.24, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): COc1c(Br)cc(/C=C2\C(=O)Nc3ccccc32)cc1C(C)(C)C
InChIKey: XEFHBSLLSUQSHE-ZROIWOOFSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 386.29, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): C/C(=C/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: FOIVPCKZDPCJJY-PEZBUJJGSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against Retinoic acid receptor beta
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC1(C)Cc2c(c3cccc4c3n2CCNC4)C(C)(C)C1
InChIKey: JELYUHAZPSEXCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2A receptor in CHO cells using 8-OH-DPA radioligand
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 282.43, ALogP 3.99, HBA 2, HBD 1, PSA 16.96, QED 0.77
Compound (SMILES): c1ccc(CNCCOc2cccc3[nH]cnc23)cc1
InChIKey: XQWCSGWUJUEAQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2 low affinity without GTP and sodium
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 267.33, ALogP 2.73, HBA 3, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CC(=O)O)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: SBMHFUHIBLNLAR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 679.7, ALogP 5.8, HBA 8, HBD 1, PSA 110.32, QED 0.1
Compound (SMILES): COc1ncc(Cc2cn(CC(=O)N(CC(=O)N(C)C)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: QBBSJLRQRYQJOI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 701.22, ALogP 5.5, HBA 9, HBD 0, PSA 110.52, QED 0.12
Compound (SMILES): COc1cc(CC(=O)NCCCc2ccc(C)c(C)c2)ccc1O
InChIKey: QKPILXKEMJWKBI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 327.42, ALogP 3.31, HBA 3, HBD 2, PSA 58.56, QED 0.77
Compound (SMILES): CC(C)c1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc(C(C)C)c1O
InChIKey: OHYZPHUXMLDXTQ-NVMNQCDNSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 355.87, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)C(Cc1ccccc1)CN(O)C=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NOJHFIBABLMWLY-KXNJDZORSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of Neutral endopeptidase
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 483.57, ALogP 2.04, HBA 5, HBD 4, PSA 136.04, QED 0.18
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc[nH]1
InChIKey: SYFAEBVHHBJQER-XFFZJAGNSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 244.68, ALogP 3.16, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: IUMPCHAHZBLTKY-FLIBITNWSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 2.82, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of KDR
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): C/C(=C1\C(=O)Nc2ccccc21)c1ccc(N2CCCCC2)cc1
InChIKey: DNHCCOIAADOQFR-HMMYKYKNSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 4.56, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CCCN(CCC)C1Cc2ccccc2[C@@H](O)C1
InChIKey: NYBWBNYARFYGIA-WMCAAGNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its affinity to Dopamine receptor D2 labelled with [3H]spiroperidol in rat striatal membranes
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 247.38, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCC2CCC(=O)N(C)C2)c1
InChIKey: CXUFKVCNFOSZHM-UMDOMWDESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 596.86, ALogP 7.08, HBA 3, HBD 2, PSA 68.44, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-JGLCYXNFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NOC(CCC(=O)O)(CCC(=O)O)C2)cc1
InChIKey: VCIHRPFJLVXZSU-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 566.66, ALogP 4.96, HBA 6, HBD 5, PSA 166.42, QED 0.22
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1C(C)(C)C
InChIKey: CVNRNJTZYYQYLI-DHDCSXOGSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.84, ALogP 5.14, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)C(Cc2ccccc2)P(=O)(O)C(Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: QBVMMOUPVGHZQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV-1 protease
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 570.63, ALogP 5.52, HBA 4, HBD 3, PSA 101.31, QED 0.22
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCCCCN1CCN(C)CC1
InChIKey: ZXBPJUYRBLIWDN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 565.81, ALogP 7.66, HBA 6, HBD 0, PSA 46.42, QED 0.14
Compound (SMILES): Cc1cccc(OCc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: YNIKROKUPDMHIM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 625.82, ALogP 7.89, HBA 6, HBD 0, PSA 63.49, QED 0.18
Compound (SMILES): Cc1cccc(OCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: FTZBWFGITOOILH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 557.7, ALogP 6.18, HBA 6, HBD 0, PSA 63.49, QED 0.24
Compound (SMILES): c1ccc(CNCCOc2cccc3[nH]ncc23)cc1
InChIKey: WYGBVOBBNUHWLX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2 low affinity without GTP and sodium
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 267.33, ALogP 2.73, HBA 3, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): FC(F)(F)c1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: BKHJHBMOHZNYEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2 low affinity without GTP and sodium
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 335.33, ALogP 3.75, HBA 3, HBD 2, PSA 49.94, QED 0.67
Compound (SMILES): Nc1nc(N)nc(Nc2ccc([As]=O)cc2)n1
InChIKey: YDKGKLBKFOIXPU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Time-dependent inhibition of Trypanosoma cruzi trypanothione reductase assessed as stabilization of enzyme-inhibitor complexes using TS2 as substrate by DTNB-coupled assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.13
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCC(=O)N1CCN(C)CC1
InChIKey: BQNUUTOEFJBHRB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 523.68, ALogP 5.62, HBA 6, HBD 0, PSA 63.49, QED 0.25
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCn1ccnc1
InChIKey: FMBAOXRBFLKKIH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 477.61, ALogP 6.75, HBA 6, HBD 0, PSA 57.76, QED 0.2
Compound (SMILES): CN1CCN(CCCN(Cc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)Cn2cc(Cc3cnn(C)c3)c(=O)nc2SCc2ccc(F)cc2)CC1
InChIKey: UYBIRMFTNJZIJL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 728.34, ALogP 5.99, HBA 9, HBD 0, PSA 79.5, QED 0.1
Compound (SMILES): NCCCCCC(CCN)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YETXSQDQSWLLJR-JJPFLPBXSA-N
Target: Spermidine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99MI5
Assay: Inhibition of Putrescine aminopropyl transferase (PAPT) in rat liver
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.56, ALogP 0, HBA 11, HBD 5, PSA 171.35, QED 0.31
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1
InChIKey: UDPONPQEXNUGCI-RTBURBONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at Dopamine transporter by displacing [3H]WIN-35428 from rat caudate putamen
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 323.48, ALogP 3.9, HBA 3, HBD 1, PSA 18.51, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: OWMDBOMMOFHCBR-VCZPBOOASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 462.5, ALogP 5.48, HBA 7, HBD 1, PSA 111.26, QED 0.24
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCCN1CCN(C)CC1
InChIKey: LDNWUKVFPZRPRN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 537.75, ALogP 6.88, HBA 6, HBD 0, PSA 46.42, QED 0.17
Compound (SMILES): FC(F)(F)c1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
InChIKey: MMZIPJNBJQJCBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2 low affinity without GTP and sodium
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 369.77, ALogP 4.4, HBA 3, HBD 2, PSA 49.94, QED 0.63
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIKey: MEDYXWWEPBZLAH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 543.67, ALogP 5.88, HBA 6, HBD 0, PSA 63.49, QED 0.26
Compound (SMILES): Cc1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: GGIUXVIFNJVWLE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2 low affinity without GTP and sodium
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 281.36, ALogP 3.04, HBA 3, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCCCC1
InChIKey: BWRRQRJOQYKKBG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 494.68, ALogP 7.33, HBA 5, HBD 0, PSA 43.18, QED 0.2
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3cc(F)ccc32)[nH]1
InChIKey: LIRKGVXMEOVEPG-GHXNOFRVSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 256.28, ALogP 3.26, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): O=P(O)(O)C(CCCc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: UQVFFWAGEQWWMP-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 370.28, ALogP 3.36, HBA 2, HBD 4, PSA 115.06, QED 0.56
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cc(C)c(=O)n(C)c2)c1
InChIKey: PAVQIUDVWQYFLR-NGFHQYDQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 606.86, ALogP 7.07, HBA 4, HBD 2, PSA 70.13, QED 0.2
Compound (SMILES): COc1ccc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)cn1
InChIKey: GIQVPSQYEHMLRH-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 592.83, ALogP 7.47, HBA 4, HBD 2, PSA 70.25, QED 0.19
Compound (SMILES): COc1c(Br)cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1C(C)(C)C
InChIKey: NWSAURDZWOHHFM-AUWJEWJLSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.73, ALogP 5.9, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1C(C)(C)C
InChIKey: WBDQHTACMQEIFX-PTNGSMBKSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.39, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)C)c1O
InChIKey: UGWOQEABVJFWIV-WQRHYEAKSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.42, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCN1CCN(C)CC1
InChIKey: QPWGTBVZQDMKHE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 523.73, ALogP 6.49, HBA 6, HBD 0, PSA 46.42, QED 0.2
Compound (SMILES): COc1ccccc1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: MHJPVIGLQHLUFI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 0, PSA 39.94, QED 0.53
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCC1CCNCC1
InChIKey: BVUVRJNGHWMKAP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.63, ALogP 6.46, HBA 5, HBD 1, PSA 51.97, QED 0.29
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCC1CCNCC1
InChIKey: QTEHMOPQNLCPBL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 452.6, ALogP 6.07, HBA 5, HBD 1, PSA 51.97, QED 0.33
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCC1CCNCC1
InChIKey: WCKVIMQTYABNGQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 438.58, ALogP 5.68, HBA 5, HBD 1, PSA 51.97, QED 0.4
Compound (SMILES): Fc1ccc(N(CCCN2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: LRJWNYKCDTWXAG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter by displacement of [3H]citalopram in rat brain
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 331.41, ALogP 3.4, HBA 3, HBD 1, PSA 18.51, QED 0.88
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1
InChIKey: TWUIGSXFXJPBFN-IAGOWNOFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 359.46, ALogP 4.18, HBA 3, HBD 1, PSA 18.51, QED 0.83