lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)N3CCCC3)CC2)cc1
InChIKey: BHZVLTKKVOPLTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 415.58, ALogP 4.05, HBA 4, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccn2c1CSC2c1cccnc1
InChIKey: MJGVBIXLFIUPQU-UHFFFAOYSA-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 = 273.8 nM (pChEMBL 6.559999942779541)
Descriptors: MW 355.85, ALogP 4.58, HBA 4, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): N[C@H](Cc1nccs1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: OBMUCKQULKBRME-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 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 442.59, ALogP 2.22, HBA 7, HBD 1, PSA 88.76, QED 0.45
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: MYYDLAXWFPHASV-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 453.56, ALogP 2.9, HBA 5, HBD 1, PSA 75.87, QED 0.44
Compound (SMILES): N[C@H](Cc1ccsc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: AXEYQIQVIRZLKE-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.6, ALogP 2.82, HBA 6, HBD 1, PSA 75.87, QED 0.45
Compound (SMILES): COc1cc(C(=O)c2cccc(NC(=O)[C@@H]3CSC(c4cccnc4)N3)c2)cc(OC)c1OC
InChIKey: IXHPJPFGFGYBPD-UBDBMELISA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.56, ALogP 3.68, HBA 8, HBD 2, PSA 98.78, QED 0.47
Compound (SMILES): c1cnc(N2CCN(Cc3cccc4c3-c3ccccc3C4)CC2)nc1
InChIKey: GARRNCFUWHSEJV-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 342.45, ALogP 3.37, HBA 4, HBD 0, PSA 32.26, QED 0.57
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)c2ccn3c2CSC3c2cccnc2)c1
InChIKey: PQQFNXGONTVQLM-UHFFFAOYSA-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 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 425.51, ALogP 5.16, HBA 5, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)[C@@H]2CSC(c3cccnc3)N2)c1
InChIKey: GODKDFFNZRYHBY-YDNXMHBPSA-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 389.48, ALogP 3.65, HBA 5, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): O=C(c1c[nH]c2ccc(OCc3ccccc3)cc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: CGUCUCACHWMBAL-OWJIYDKWSA-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 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 415.52, ALogP 4.73, HBA 5, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: KIUNCIUUHAZFFW-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 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 485.63, ALogP 3.59, HBA 6, HBD 0, PSA 79.39, QED 0.41
Compound (SMILES): O=C(c1c[nH]c2cccc(OCc3ccccc3)c12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: MKNKCLADYGHTCU-QHELBMECSA-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 nM (pChEMBL 7.889999866485596)
Descriptors: MW 415.52, ALogP 4.73, HBA 5, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): Fc1ccccc1-c1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIKey: MZCVVBNYRQNALN-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.42, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): C[C@@H](CN)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: IPWACKIXHGZBDD-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 373.5, ALogP 1.79, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): C[C@H](CN)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: IPWACKIXHGZBDD-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 373.5, ALogP 1.79, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): CCN(CC)C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: JJCISVQVDBOJBQ-YMXDCFFPSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 408.53, ALogP 3.93, HBA 6, HBD 1, PSA 67.23, QED 0.65
Compound (SMILES): CC[C@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: JOFVFDZMGRFHQG-IBGZPJMESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 373.5, ALogP 1.93, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): CCCC[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: FYKGXPQHPALQCK-GOTSBHOMSA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 482.65, ALogP 4.38, HBA 4, HBD 4, PSA 95.5, QED 0.36
Compound (SMILES): CCC[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: MJEAJLOGMRNZPB-VXKWHMMOSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.62, ALogP 3.99, HBA 4, HBD 4, PSA 95.5, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2S(=O)(=O)C1(C)C
InChIKey: DBOGCZKZFKDFDK-OYNCUSHFSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibition of porcine Pancreatic elastase without pre-incubation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.45, ALogP 0.06, HBA 10, HBD 0, PSA 150.42, QED 0.17
Compound (SMILES): NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: GDBZQFAERUEYMZ-GVBYMILNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 670.77, ALogP 4.43, HBA 5, HBD 6, PSA 171.2, QED 0.1
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: MWLMOJZKGMAXNM-BMPTZRATSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 671.75, ALogP 5.03, HBA 5, HBD 6, PSA 165.41, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NJKXLOZWXGAWBQ-KMDXXIMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 578.67, ALogP 1.57, HBA 6, HBD 6, PSA 198.5, QED 0.18
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CC(=O)Nc2ccccc2C1CN1CCOCC1
InChIKey: ZTFCBHUUTZJZIB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for affinity against NK-1(Neurokinin-1) receptor expressed as pKi
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 544.5, ALogP 4.6, HBA 4, HBD 1, PSA 65.12, QED 0.57
Compound (SMILES): CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1
InChIKey: BVFQAQPYYOPYCQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for 50% inhibition of neurokinin-1 receptor
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 349.43, ALogP 2.87, HBA 2, HBD 2, PSA 65.2, QED 0.72
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GYKPTNGWAOXEJF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Concentration required for 50% inhibition of cholecystokinin A(CCK A)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 516.51, ALogP 7.02, HBA 2, HBD 2, PSA 65.2, QED 0.24
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)NCC)CC2)cc1
InChIKey: TWDZILVPGOSJTO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 389.54, ALogP 3.57, HBA 4, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)[C@@H]1CSC(c3cccnc3)N1)c(C)n2C(=O)OC(C)(C)C.O=C(O)C(=O)O
InChIKey: VXANSLUBLMDNHX-LPVSMQOSSA-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 437.57, ALogP 5.02, HBA 7, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): CNC(=O)Cn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: FWMQYIRROZJAEN-DJZRFWRSSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 380.47, ALogP 2.37, HBA 6, HBD 2, PSA 76.02, QED 0.66
Compound (SMILES): CN(C)C(=O)Cn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: VNFCLRHXKBVXLN-PBVYKCSPSA-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 394.5, ALogP 2.71, HBA 6, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): Cc1c(OCCN2CCN(Cc3ccccc3)CC2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: GHCYNOGKLWBPKM-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 463.58, ALogP 3.13, HBA 7, HBD 0, PSA 58.39, QED 0.53
Compound (SMILES): Cc1c(OCCN2CCNCC2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: NIXCULZZSZWUOH-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.45, ALogP 1.22, HBA 7, HBD 1, PSA 67.18, QED 0.85
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(C#N)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(C#N)ccc21
InChIKey: MJGOASKYDRKUGY-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 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 612.74, ALogP 7.72, HBA 8, HBD 2, PSA 115.64, QED 0.18
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(C(F)(F)F)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: HSEZITPLLAUQOF-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 698.71, ALogP 10.01, HBA 6, HBD 2, PSA 68.06, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: ALQYYBXQKWSMNS-HHHXNRCGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 535.69, ALogP 4.33, HBA 6, HBD 1, PSA 88.18, QED 0.34
Compound (SMILES): Cc1c(OCCN2CCN(C)CC2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: DXLKLAUQXJQNDN-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 387.48, ALogP 1.56, HBA 7, HBD 0, PSA 58.39, QED 0.77
Compound (SMILES): Fc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIKey: GVYUEZFLXAHJAB-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 348.43, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): COc1c2c(cc3ccccc13)CCC(N)C2
InChIKey: XZOPIEFNQZTGHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 227.31, ALogP 2.66, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): CCCN(CCC)C1CCc2c(c(OC)cc3ccccc23)C1
InChIKey: MUEGVWHHRZIEKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 311.47, ALogP 4.83, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCN(CCC)C1CCc2c(C)ccc(O)c2C1
InChIKey: BNMXVEWINKAJLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 261.41, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: GNPGYSPKCSSKDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(C(=O)[C@H]3CCCN3)CC2)cc1)C1CC1
InChIKey: JZOQPCYGADPKSS-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 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.51, ALogP 1.94, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Cl)c1)[C@@H]1CSC(c2cccnc2)N1
InChIKey: FEIQIRXSESFEQQ-CFMCSPIPSA-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 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.82, ALogP 3.08, HBA 4, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): O=C(O)C(=O)O.O=C(c1c[nH]c2ccccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: IAVBGTPLDSETJM-YOXMSGLASA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 309.39, ALogP 3.15, HBA 4, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): N[C@H](CCc1ccccc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: VCYFASOCVKPRSB-RUZDIDTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 449.6, ALogP 3.15, HBA 5, HBD 1, PSA 75.87, QED 0.42
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: KPYPLDPMBWPEBO-BTJKTKAUSA-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 339.48, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): Cc1c(OCCN2CCN(CCO)CC2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: PTMGEVRUWDXITF-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 417.51, ALogP 0.93, HBA 8, HBD 1, PSA 78.62, QED 0.71
Compound (SMILES): Cc1c(OCC(=O)c2ccccc2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: SDOTXPALCDOTAP-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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 379.41, ALogP 3.2, HBA 6, HBD 0, PSA 68.98, QED 0.63
Compound (SMILES): CCN(CCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1C)c1ccccc1
InChIKey: OUBZPOZJZSLSFL-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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 408.5, ALogP 3.84, HBA 6, HBD 0, PSA 55.15, QED 0.59
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(C(=O)C[C@H]3CCCN3)CC2)cc1)C1CC1
InChIKey: ABEZUHIZVKNNOT-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 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 399.54, ALogP 2.33, HBA 5, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): C=CC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: XLVKBPQKZJXGKJ-UIPNDDLNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against monkey plasma renin
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 499.7, ALogP 2.98, HBA 5, HBD 5, PSA 110.69, QED 0.28
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CSCCCCC(=O)O
InChIKey: CWUOLAUUOCLFCW-ZVBMZXMJSA-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): Cc1cc(C[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)O)[C@H](Cl)C[C@H]2O)ccc1O
InChIKey: RVZYLDOSYAWBKP-CNMKTADYSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 422.95, ALogP 3.97, HBA 4, HBD 4, PSA 97.99, QED 0.26
Compound (SMILES): CCCN(CCC)C1CCc2c(C)ccc(OC)c2C1
InChIKey: ALBKVCFLVIPHKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 275.44, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCCN(CCC)C1CCc2cc3ccccc3c(O)c2C1
InChIKey: TXKDLYBWCJNMHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.44, ALogP 4.52, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COC(=O)C1c2ccccc2NC(=O)CN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RSLSZQMVGYAVMK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for affinity against NK-1(Neurokinin-1) receptor expressed as pKi
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 503.4, ALogP 4.44, HBA 4, HBD 1, PSA 78.95, QED 0.5
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc(O)c(O)cc32)c2cc(O)c(O)cc21
InChIKey: POFMQEVZKZVAPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase; Range 2 and 17 uM
Measurement: IC50 < 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 340.42, ALogP 4.16, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)c4ccccc4)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OWZWNKSSYNZLEH-VPUSJEBWSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 524.58, ALogP 3.78, HBA 6, HBD 3, PSA 120.86, QED 0.24
Compound (SMILES): CCCNC(=O)c1cc(O)c(O)c(O)c1
InChIKey: PBOQNHCRSUQSCP-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q99028
Assay: In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Competitive mode of inhibition
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 211.22, ALogP 0.94, HBA 4, HBD 4, PSA 89.79, QED 0.56
Compound (SMILES): O=C(NCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LLUICHYMAUMIIP-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q99028
Assay: In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Uncompetitive mode of inhibition
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 378.34, ALogP 0.47, HBA 8, HBD 8, PSA 179.58, QED 0.26
Compound (SMILES): Cc1c(OCCN2CCCCCC2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: BDASRWPCTUFLKI-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 386.49, ALogP 3.19, HBA 6, HBD 0, PSA 55.15, QED 0.79
Compound (SMILES): CSCCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1C
InChIKey: LLZFYQDOXXEGDQ-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.43, ALogP 2.68, HBA 6, HBD 0, PSA 51.91, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: VEFKMPXOOGXXSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 306.41, ALogP 2.8, HBA 4, HBD 1, PSA 33.09, QED 0.81
Compound (SMILES): COc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIKey: MNVXJRRRFDLIDB-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.46, ALogP 3.47, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): Cc1c(OCCN2CCCCC2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: CVOITCRVIKSUNV-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.47, ALogP 2.8, HBA 6, HBD 0, PSA 55.15, QED 0.8
Compound (SMILES): c1cnc(N2CCN(CC3c4ccccc4-c4ccccc43)CC2)nc1
InChIKey: ZJCRAIWCNSALKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 342.45, ALogP 3.41, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): COc1cccc2c1nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: XJFVRGTXVRPNMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): Cc1ccc(-n2nncc2-c2ccncc2)cc1
InChIKey: WIZYBAKIGOUAKY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 236.28, ALogP 2.64, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Clc1ccc(-n2nncc2-c2ccncc2)cc1
InChIKey: PODSVIRSDGEVDW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 256.7, ALogP 2.98, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc(I)c(O)cc32)c2cc(O)c(I)cc21
InChIKey: WAPOQQAKVDHZNM-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 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 560.21, ALogP 5.96, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): CCC[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: ZRMVWXJDKQRJLR-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.52, ALogP 2.32, HBA 5, HBD 1, PSA 75.87, QED 0.49
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](Cc3ccncc3)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: VTWBFMFJUOTCOL-NDEPHWFRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 566.74, ALogP 4.89, HBA 7, HBD 1, PSA 101.07, QED 0.26
Compound (SMILES): c1ccc2c(c1)CCc1c(N3CCNCC3)nc3ccccc3c1-2
InChIKey: MBYSZSSLCHLOCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 315.42, ALogP 3.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): CN(C)CCSc1nc2ccccc2c2c1CCOc1ccccc1-2
InChIKey: RBSAECWKODMNRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.49, ALogP 4.49, HBA 4, HBD 0, PSA 25.36, QED 0.65
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCOc2ccccc2-3)CC1
InChIKey: LQGPXIKYBHFESW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 345.45, ALogP 3.59, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): O=C(O)CCC/C=C1\C[C@H]2CC[C@H](/C=N/NC(=O)Nc3ccccc3)[C@H]2C1
InChIKey: TYVBLADYKHCZPO-CEBPJCBASA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 369.47, ALogP 4.41, HBA 3, HBD 3, PSA 90.79, QED 0.29
Compound (SMILES): COc1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1
InChIKey: PUCIJQFBXXTCMC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 321.46, ALogP 4.57, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=C(O)CCC/C=C1/C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccccc3)[C@H]2C1
InChIKey: DDBFYGAIHAZCOR-OFCPNAQTSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 385.46, ALogP 3.38, HBA 4, HBD 4, PSA 111.02, QED 0.25
Compound (SMILES): O=C(CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)NCc2ccccc2)[nH]c2ccccc12)NCc1ccccc1
InChIKey: JIEAIEPFEUNUQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 618.83, ALogP 7.95, HBA 4, HBD 4, PSA 89.78, QED 0.1
Compound (SMILES): Clc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: RDAXAGXJSCEYLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 326.83, ALogP 3.15, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): Cc1c(OCCN2CCN(c3ccccc3)CC2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LUGBXOCTURNZFQ-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 449.55, ALogP 3.14, HBA 7, HBD 0, PSA 58.39, QED 0.57
Compound (SMILES): c1ccc2c(c1)nc(N1CCNCC1)c1oc3ccccc3c12
InChIKey: QHAKQBRGFNJPJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 303.37, ALogP 3.54, HBA 4, HBD 1, PSA 41.3, QED 0.58
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DQXPFAADCTZLNL-ZESADUFFSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1065.23
Compound (SMILES): Oc1ccc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1
InChIKey: HLYAGHNCWJSUKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 2.2, HBA 5, HBD 2, PSA 53.32, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(NC(=N)N)cc2)c1O
InChIKey: HOUDNYGGJUAPIS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 284.32, ALogP 2.26, HBA 3, HBD 5, PSA 111.23, QED 0.44
Compound (SMILES): CCC/C(=N/O)c1cccc(CN2C(=O)N(Cc3cccc(/C(CCC)=N/O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: YQUDOQCPVJYANE-BEHAZYGSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 676.86, ALogP 7.03, HBA 7, HBD 4, PSA 129.19, QED 0.06
Compound (SMILES): Cc1cc(=O)n(C)c2ccccc12
InChIKey: CEONKCOBRZOYJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 173.21, ALogP 1.85, HBA 2, HBD 0, PSA 22, QED 0.6
Compound (SMILES): CCOP(=O)(N[C@@H](CC(C)C)C(=O)NO)c1ccc(OC)cc1
InChIKey: KTCRMROJXXSPQJ-JRQMZCAUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human tumor necrosis factor-alpha converting enzyme
Measurement: Ki = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 344.35, ALogP 2.06, HBA 5, HBD 3, PSA 96.89, QED 0.36
Compound (SMILES): CCOP(=O)(N[C@H](CC(C)C)C(=O)NO)c1ccc(OC)cc1
InChIKey: KTCRMROJXXSPQJ-PDNQZYNLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human tumor necrosis factor-alpha converting enzyme
Measurement: Ki = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.35, ALogP 2.06, HBA 5, HBD 3, PSA 96.89, QED 0.36
Compound (SMILES): CC(C)(C)C[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: LYZKHJXQSGMRGZ-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 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 415.58, ALogP 2.96, HBA 5, HBD 1, PSA 75.87, QED 0.5
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3c[nH]cn3)CC2)cc1
InChIKey: IVCVMDSHKKVJIF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 412.53, ALogP 3.4, HBA 5, HBD 1, PSA 78.53, QED 0.45
Compound (SMILES): O=C(O)COC/C=C1/C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H]2C1
InChIKey: OUQVAHLLYCNESF-NJIVVDSHSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.43, ALogP 2.14, HBA 7, HBD 4, PSA 163.39, QED 0.16
Compound (SMILES): Cc1cccc2c1c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3c(C)cccc3n1C)n2C
InChIKey: LDDNNZKKMXSXPS-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 590.77, ALogP 8.59, HBA 6, HBD 2, PSA 68.06, QED 0.18
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-HNNXBMFYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
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-LOJHVEOISA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.43, ALogP 2.9, HBA 6, HBD 4, PSA 154.16, QED 0.23
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C1=Cc2cc(Cl)ccc2OC1
InChIKey: FUDPGCHBEDGBSA-HMBFSZGFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Human Rhinovirus 14 (HRV14) Protease 3C
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.88, ALogP 2.25, HBA 5, HBD 2, PSA 93.73, QED 0.52
Compound (SMILES): O=C(Nc1nccs1)C1C(=O)N2c3ccccc3Cc3cccc1c32
InChIKey: XKPCSZAXWREWSP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 347.4, ALogP 3.45, HBA 4, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: XGAROCSHVSORLM-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against monkey plasma renin
Measurement: IC50 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 648.87, ALogP 2.27, HBA 7, HBD 4, PSA 148.51, QED 0.23
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccc(C(F)(F)F)cc2)N2CCN(CC(O)COc3c(C)cccc3C)CC2)cc1
InChIKey: KZUBHQMYQWICFW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 585.67, ALogP 4.75, HBA 6, HBD 2, PSA 74.27, QED 0.34
Compound (SMILES): O=C(Nc1nnc(C(F)(F)F)s1)C1C(=O)N2c3ccccc3Cc3cccc1c32
InChIKey: SWOXJENNAWKFCO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.38, ALogP 3.86, HBA 5, HBD 1, PSA 75.19, QED 0.64
Compound (SMILES): COc1ccc2c(c1)Nc1ccccc1S2
InChIKey: DLYKFPHPBCTAKD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 229.3, ALogP 3.9, HBA 3, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): COc1ccc(OCC(O)CN2CCN(C(C(=O)NCc3ccccc3)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: NLKMCQPIQBBSLW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 557.61, ALogP 4.13, HBA 6, HBD 2, PSA 74.27, QED 0.37
Compound (SMILES): CCCCCCCNc1c2c(nc3cc([N+](=O)[O-])ccc13)CCCC2
InChIKey: SGQCQXFGSNJUNF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 341.46, ALogP 5.4, HBA 4, HBD 1, PSA 68.06, QED 0.4
Compound (SMILES): CCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: XUHVEOJQELBGLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 330.9, ALogP 6.15, HBA 2, HBD 1, PSA 24.92, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCCC2)cc1
InChIKey: SMXHVRTWHDVNLR-VWLOTQADSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 467.61, ALogP 4.88, HBA 5, HBD 3, PSA 88.69, QED 0.39
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1C12CN3CC1C2C3
InChIKey: RGULZVLKCSFCSB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositide hydrolysis in A9L cells expressing human m1 receptor
Measurement: EC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 309.39, ALogP 1.78, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): COc1cccc(C#CCO/N=C2\CN3CC[C@@H]2C3)c1
InChIKey: FXBXWJPMXQHOGD-UVTIVQHFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Amplification of transfected NIH3T3 cells was measured in Muscarinic acetylcholine receptor M3 required to produce half maximal effect
Measurement: ED50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(CC)C2C1
InChIKey: KVLGOUWOJOAJTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase in mice at the dose of 1.8 mg/kg via intraperitoneal administration
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 330.47, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)[C@@H]1C2
InChIKey: UBWZQILFMCCHFE-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase in mice at the dose of 0.8 mg/kg via intraperitoneal administration
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 344.5, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCCN2CCCC2)cc1
InChIKey: QYEHSHNAGORASG-SANMLTNESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.65, ALogP 4.03, HBA 6, HBD 3, PSA 91.93, QED 0.34
Compound (SMILES): Clc1cc(Cl)cc(C#CCSc2nsnc2C23CN4CC2C3C4)c1
InChIKey: XGQNOXOBJWAAST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-M1 expressing Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 394.35, ALogP 3.8, HBA 5, HBD 0, PSA 29.02, QED 0.59
Compound (SMILES): Fc1cc(Cl)cc(C#CCSc2nsnc2C23CN4CC2C3C4)c1
InChIKey: RXACNOPCOXTCRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-M1 expressing Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 377.9, ALogP 3.29, HBA 5, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): c1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1
InChIKey: MLDCBJPLHBPJET-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor type 2 in whole rat brain homogenates except cerebellum using radioligand ([3H]DTG) binding assay.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 291.44, ALogP 4.56, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XSQCFMUHCKFSKA-IZVAWUQISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 836.95, ALogP 3.34, HBA 8, HBD 9, PSA 266.7, QED 0.05
Compound (SMILES): CC(Cc1ccc(Oc2ccccc2)cc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)[C@H](O)c1ccccc1
InChIKey: VHOQDNPOIXMPOB-DJZXVRBHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 598.74, ALogP 5.54, HBA 6, HBD 4, PSA 117.12, QED 0.23
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: OKSCENUJYGBZLG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.42, ALogP 2.98, HBA 3, HBD 1, PSA 60.85, QED 0.91