lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC=C2C(=O)NC(N)N=C2N1C
InChIKey: QORTUZFRDCQSSV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.54
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2C(=O)OC)c1
InChIKey: OAOQVFREJZTPOH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 452.56, ALogP 5.45, HBA 6, HBD 0, PSA 61.94, QED 0.32
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CNC3=S)c2)CC1
InChIKey: FHAMXFSWEPGOOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.6, ALogP 3.01, HBA 5, HBD 1, PSA 48.05, QED 0.67
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCC3)cc2)CC1
InChIKey: FQWVDNDCLCTKQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 393.58, ALogP 4.39, HBA 4, HBD 0, PSA 18.95, QED 0.69
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2-c2nn[nH]n2)c1
InChIKey: KISRTCGHXIJOLE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 462.56, ALogP 4.84, HBA 7, HBD 1, PSA 90.1, QED 0.38
Compound (SMILES): CCN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: FVWLPLVHCKQEFU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.59
Compound (SMILES): CCN1C=C(C)C=C2C(=O)NC(N)N=C21
InChIKey: NENPVXRQJYZLBI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 206.25, ALogP -0.08, HBA 4, HBD 2, PSA 70.72, QED 0.63
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(C(=O)OC)c1ccccc1
InChIKey: GBGLYOQUQCNAPY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.57, ALogP 4.94, HBA 6, HBD 0, PSA 60.25, QED 0.39
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(=O)c1ccccc1C#N
InChIKey: MWLIILCWIIOLDI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.53, ALogP 4.73, HBA 5, HBD 0, PSA 74.81, QED 0.46
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(=O)c1ccccc1-c1nn[nH]n1
InChIKey: VAEBNAZFCFYVNW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.56, ALogP 4.04, HBA 7, HBD 1, PSA 105.48, QED 0.41
Compound (SMILES): CCOC(=O)c1c(CCN2C(=O)c3ccccc3C2=O)c(C(=O)SCC)c(CC)[n+](C)c1-c1ccccc1.[I-]
InChIKey: SRNXSRVPKVEXIE-UHFFFAOYSA-M
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS-21680 from Adenosine A2A receptor of rat striatal membranes.
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 531.65, ALogP 4.65, HBA 6, HBD 0, PSA 84.63, QED 0.23
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(C(=O)O)c1ccccc1
InChIKey: LGPFRUPJEGCECD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.55, ALogP 4.85, HBA 5, HBD 1, PSA 71.25, QED 0.46
Compound (SMILES): Cc1cc(C)c2ncnc(N(C)c3ccccc3)c2c1
InChIKey: LDGFERKUXMZLFL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.34, ALogP 4.01, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCCCC1
InChIKey: OECXRJKGMSAVLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was tested on Dopamine receptor D2 using radioligand [3H]spiroperidol
Measurement: Ki > 1850 nM (pChEMBL 5.732999801635742)
Descriptors: MW 287.45, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=c1[nH]c(=O)n(/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1I
InChIKey: PHUCMVLESYNLLQ-YVLHZVERSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for inhibitory effect against phosphorylation of [methyl-3H]dThd by HSV-1 Thymidine kinase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 536.37, ALogP 4.62, HBA 4, HBD 1, PSA 64.09, QED 0.28
Compound (SMILES): C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1cc(F)ccc1F
InChIKey: HTEDINUDVZQVRJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 490.55, ALogP 5.76, HBA 5, HBD 1, PSA 71.25, QED 0.3
Compound (SMILES): N[C@H](Cc1c([Se][Se]c2[nH]c3ccccc3c2C[C@H](N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: NHZUIHJUVWDGGV-RNPORBBMSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGFr)
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 742.64
Compound (SMILES): O=C(NCc1ccccc1)[C@H](Cc1c([Se][Se]c2[nH]c3ccccc3c2C[C@@H](NC(=O)C(F)(F)F)C(=O)NCc2ccccc2)[nH]c2ccccc12)NC(=O)C(F)(F)F
InChIKey: FWFCALLHZITRMJ-MEKGRNQZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGFr)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 934.66
Compound (SMILES): CCCN1C(C)=CC=C2C(=O)NC(N)N=C21
InChIKey: AAAKPBKWFMPTSQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): CC1=CN(C(C)C)C2=NC(N)NC(=O)C2=C1
InChIKey: CTFGANGSIIDBSJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.67
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2ccccc2C(=O)O)c1
InChIKey: NWCXGMGNFHGHFQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 452.51, ALogP 5, HBA 6, HBD 1, PSA 90.01, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCCCC1)CCC2
InChIKey: VPFKRKYVDOVZFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was tested on Dopamine receptor D2 using radioligand [3H]spiroperidol
Measurement: Ki > 1850 nM (pChEMBL 5.732999801635742)
Descriptors: MW 287.45, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC[C@H](c1ccc(O)cc1)[C@@H](C#N)c1ccc(O)cc1
InChIKey: MUSZSITXXJNLPD-SJORKVTESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 267.33, ALogP 3.9, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): C[C@H](c1ccc(O)cc1)[C@@H](C#N)c1ccc(O)cc1
InChIKey: NGADMKRMBVYAPF-BDJLRTHQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 253.3, ALogP 3.51, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1ccccc1)CC2
InChIKey: IZHNFAXQQKJDFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 313.4, ALogP 3.14, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): Cc1c(N)cccc1OCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: GABQPBMPECTDTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 342.44, ALogP 3.04, HBA 5, HBD 3, PSA 76.74, QED 0.53
Compound (SMILES): CCCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: MXDGGXFYRPIYDO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 249.35, ALogP 2.87, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(C#N)c1ccc(C)cc1
InChIKey: MGKPQIRXHCVVFK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.58, ALogP 5.59, HBA 5, HBD 0, PSA 57.74, QED 0.41
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3CCCCC3)c2)CC1
InChIKey: IOOQIYLBXKDKDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 407.6, ALogP 4.78, HBA 4, HBD 0, PSA 18.95, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CNc3ccc(F)cc3)c2)CC1
InChIKey: XDBNRZXPEASSBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 433.57, ALogP 5.55, HBA 4, HBD 1, PSA 27.74, QED 0.5
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2ccccc2C#N)c1
InChIKey: FGIBVFGYWSDJPX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.52, ALogP 5.17, HBA 6, HBD 0, PSA 76.5, QED 0.39
Compound (SMILES): Cc1cn(CCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: USPUJYKLLCVTLC-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for inhibitory effect against phosphorylation of [methyl-3H]dThd by HSV-1 Thymidine kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.54, ALogP 4.63, HBA 4, HBD 1, PSA 64.09, QED 0.3
Compound (SMILES): CC(C#N)(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GWZQYZICYXDPFF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 253.3, ALogP 3.12, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): N#CC[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: PSUVUCFAOBYJQU-CQSZACIVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 253.3, ALogP 3.34, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): Cc1ccc(OCCCNCC2CCc3ccc(O)cc3O2)cc1N.O=C(O)C(=O)O
InChIKey: MLSXNFCOULWXLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 342.44, ALogP 3.04, HBA 5, HBD 3, PSA 76.74, QED 0.53
Compound (SMILES): CCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: FQZDLUSRTRBMQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 235.33, ALogP 2.48, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)[C@H](Cc1c([Se]c2[nH]c3ccccc3c2C[C@@H](NC(=O)C(F)(F)F)C(=O)NCc2ccccc2)[nH]c2ccccc12)NC(=O)C(F)(F)F
InChIKey: WZACGJSPDNLOEJ-MEKGRNQZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGFr)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 855.7
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC(CNCCCOc1cccc(N)c1)CC2.O=C(O)C(=O)O
InChIKey: XTNBOODWFDVJEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 405.52, ALogP 2.39, HBA 6, HBD 3, PSA 102.68, QED 0.44
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(C#N)c1cccc(C)c1
InChIKey: INLLWHSEZUODDS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 435.58, ALogP 5.59, HBA 5, HBD 0, PSA 57.74, QED 0.41
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(C#N)c1ccccc1C
InChIKey: SMJKLSTZJMPLQA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 435.58, ALogP 5.59, HBA 5, HBD 0, PSA 57.74, QED 0.41
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CC3NC(=O)NC3=O)c2)CC1
InChIKey: QCGLPBJBMLGTBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.53, ALogP 2.55, HBA 5, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): Cc1cn(C/C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: BHMZJUVAVWRNLN-VAWYXSNFSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for inhibitory effect against phosphorylation of [methyl-3H]dThd by HSV-1 Thymidine kinase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 438.53, ALogP 4.41, HBA 4, HBD 1, PSA 64.09, QED 0.33
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1ccc3c(c1)NCCC3)CC2
InChIKey: DQUAMTAXWOKLGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 368.48, ALogP 3.5, HBA 5, HBD 3, PSA 62.75, QED 0.65
Compound (SMILES): CCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: CPKTXDZOWJGVIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 221.3, ALogP 2.09, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): Nc1cccc(OCCCNCC2CCc3ccccc3O2)c1.O=C(O)C(=O)O
InChIKey: SQGWQNZEXWHWNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 312.41, ALogP 3.02, HBA 4, HBD 2, PSA 56.51, QED 0.61
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(=O)c1c(Cl)ccc(Cl)c1C(=O)O
InChIKey: JUYQXHDMZCASOQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 523.42, ALogP 5.87, HBA 5, HBD 1, PSA 88.32, QED 0.35
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(C#N)c1ccccc1
InChIKey: SVUMTANOKHEFLH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 421.55, ALogP 5.29, HBA 5, HBD 0, PSA 57.74, QED 0.44
Compound (SMILES): Cc1cn(CC(O)C(O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: SBQQMCWYBSPWES-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for inhibitory effect against phosphorylation of [methyl-3H]dThd by HSV-1 Thymidine kinase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 472.54, ALogP 2.58, HBA 6, HBD 3, PSA 104.55, QED 0.32
Compound (SMILES): Cc1cc(O)ccc1C(C#N)Cc1ccc(O)cc1
InChIKey: DLFGHUQKLJBNNO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 253.3, ALogP 3.26, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogenic activity at ERalpha in human Ishikawa cells assessed as induction of alkaline phosphatase activity using p-nitrophenol as substrate treated for 96 hrs followed by substrate addition by spectrophotometric method
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): Nc1cc(OCCCNCC2CCc3ccc(O)cc3O2)ccc1Cl.O=C(O)C(=O)O
InChIKey: OLZKSNVYTOYFEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 362.86, ALogP 3.38, HBA 5, HBD 3, PSA 76.74, QED 0.52
Compound (SMILES): COc1cc2cc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3cc2cc1OC
InChIKey: WBPDZLHNIXGYON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR overexpressing A431 cell proliferation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.83, ALogP 5.81, HBA 5, HBD 1, PSA 67.17, QED 0.43
Compound (SMILES): COc1ccc2c(c1)OC(CNCCCO)CC2.O=C(O)C(=O)O
InChIKey: BGVOFQILZYAKNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 20861 nM (pChEMBL 4.679999828338623)
Descriptors: MW 251.33, ALogP 1.36, HBA 4, HBD 2, PSA 50.72, QED 0.75
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(=O)c1ccccc1C(=O)O
InChIKey: JBNQQECDSYYAAT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 4.56, HBA 5, HBD 1, PSA 88.32, QED 0.48
Compound (SMILES): Cc1cn(CCC(O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: JKNDCDNZAVZXBO-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for inhibitory effect against phosphorylation of [methyl-3H]dThd by HSV-1 Thymidine kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.54, ALogP 3.6, HBA 5, HBD 2, PSA 84.32, QED 0.38
Compound (SMILES): O=C(O)C(=O)O.OCCCNCC1CCc2ccc(O)cc2O1
InChIKey: DDRWQDBIPDEOPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 237.3, ALogP 1.06, HBA 4, HBD 3, PSA 61.72, QED 0.67
Compound (SMILES): CCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1ccccc1
InChIKey: IBOMUNBFESSIAD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 456.59, ALogP 5.7, HBA 5, HBD 1, PSA 71.25, QED 0.35
Compound (SMILES): Cc1ccccc1N1CCN(Cc2ccccc2C(C)O)CC1
InChIKey: HOURADXBMCGECC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 310.44, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC(CNCCCO)CC2.O=C(O)C(=O)O
InChIKey: YMXMPMHGBNCJGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 314.41, ALogP 0.72, HBA 5, HBD 3, PSA 87.66, QED 0.65
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)[C@H](C(C)C)N(O)C=O
InChIKey: MQLHBSAEUUVJRX-BDXSIMOUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 561.73, ALogP 0.99, HBA 9, HBD 5, PSA 196.18, QED 0.07
Compound (SMILES): C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1ccccc1
InChIKey: ORMOZCXJOWQKKH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 454.57, ALogP 5.48, HBA 5, HBD 1, PSA 71.25, QED 0.34
Compound (SMILES): COc1ccc2[nH]cc(C[C@@H]3CCCN3C)c2c1
InChIKey: MKEGUJPBCIXABO-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cc(O)ccc2[C@H]1c1ccccc1
InChIKey: UKBSEXXIPDXGCH-NHCUHLMSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal homogenate by [3H]-spiperone displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 309.45, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: YAEIKQDHLCFGAA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.5, ALogP 0.46, HBA 6, HBD 4, PSA 151.44, QED 0.26
Compound (SMILES): Cc1cccc(CSc2nc3nc(C)cc(C)n3n2)c1
InChIKey: BWTQHILGUGOVEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.39, ALogP 3.34, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Cl)cc2)c(F)c1.O=C(O)/C=C/C(=O)O
InChIKey: MYYNQQRVUHCMBA-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Tested for Oxidosqualene-lanosterol cyclase inhibition in Pneumocystis carinii
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 403.93, ALogP 5.77, HBA 3, HBD 0, PSA 29.54, QED 0.26
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1cccc3ccccc13)CC2
InChIKey: BDUPYDZBKQTUGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 319.4, ALogP 4.03, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): Cc1cc(O)n2nc(SCc3ccccc3)nc2n1
InChIKey: WBMDIYHWUJHSFE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 272.33, ALogP 2.43, HBA 6, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccco1)CC2
InChIKey: WECASJQEYDYKQI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 259.31, ALogP 2.47, HBA 4, HBD 2, PSA 54.63, QED 0.89
Compound (SMILES): CCN(CC)CCNC(=O)c1c([Se][Se]c2c(C(=O)NCCN(CC)CC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: XZTHVVIRCUVGRE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGFr)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 702.66
Compound (SMILES): CCN(CC)CCNC(=O)c1c([Se][Se]c2[nH]c3ccccc3c2C(=O)NCCN(CC)CC)[nH]c2ccccc12
InChIKey: DOBDKFHLOMDQHB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGFr)
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 674.61
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCCc1ccccc1)CC2
InChIKey: YJJHMUMDTHYVDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1
InChIKey: YFHANJZAFYUYQQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 491.6, ALogP 0.79, HBA 7, HBD 6, PSA 175.29, QED 0.12
Compound (SMILES): CC1CCC(C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc2nccs2)[C@H](C(C)C)N(O)C=O)CC1
InChIKey: VNCIHKLPBWTDIP-PBDJWPIDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 568.7, ALogP 2.15, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)Cc1ccccc1N=C3c1ccc(C(=O)O)cc1
InChIKey: HCPMHAXDEBOVBE-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Synergistic activity towards retinoic acid receptor-beta
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 423.56, ALogP 6.81, HBA 2, HBD 1, PSA 49.66, QED 0.39
Compound (SMILES): CCCN[C@@H]1CCc2ccc(OC)cc2C1
InChIKey: RMRODALMKPMZFW-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 1372 nM (pChEMBL 5.860000133514404)
Descriptors: MW 219.33, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CCCN(CCc1cccs1)[C@@H]1CCc2ccc(OC)cc2C1
InChIKey: OWXFTDUHWKXJTL-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 329.51, ALogP 4.57, HBA 3, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OC)cc4cc23)c(C)cc1Cl
InChIKey: YZQUCHVNBPVHAO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transformed fibroblast cell proliferation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.9, ALogP 5.99, HBA 6, HBD 1, PSA 76.4, QED 0.39
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCC1CCCCC1)CC2
InChIKey: CDKQJLWOQIGAQP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 275.39, ALogP 3.26, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)[C@H](CCC(F)(F)F)N(O)C=O
InChIKey: KIKBZIXCMWKZEI-NCOADZHNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 615.7, ALogP 1.68, HBA 9, HBD 5, PSA 196.18, QED 0.06
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1cccs1)CC2
InChIKey: MINIWRKPFIHDKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 275.37, ALogP 2.94, HBA 4, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): C=CCN(C)[C@@H]1Cc2cc(O)ccc2[C@H]1c1ccccc1
InChIKey: IFINZBGVEALRFP-RTBURBONSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal homogenate by [3H]-spiperone displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 279.38, ALogP 3.57, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCCCc1ccccc1)CC2
InChIKey: YJJHMUMDTHYVDL-FSRHSHDFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCc3ccccc3C1)CC2
InChIKey: USVQLBNHBWWMGD-GMUIIQOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 295.38, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2ccc(O)cc2C1
InChIKey: FKPNKWMJMHRBGE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)[n+](C)c1C1CCCC1.[I-]
InChIKey: MNQAPPMGSDWNOT-UHFFFAOYSA-M
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS-21680 from Adenosine A2A receptor of rat striatal membranes.
Measurement: Ki = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 378.56, ALogP 4.36, HBA 4, HBD 0, PSA 47.25, QED 0.52
Compound (SMILES): CCOC(=O)c1c(CC)c(C(=O)SCC)c(C)[n+](C)c1-c1ccccc1.[I-]
InChIKey: VZZIKIVIAXAUQK-UHFFFAOYSA-M
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 372.51, ALogP 4.12, HBA 4, HBD 0, PSA 47.25, QED 0.57
Compound (SMILES): COc1ccccc1CNC1CCCN[C@H]1c1ccccc1
InChIKey: DTQNEFOKTXXQKV-NNBQYGFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity against substance P (NK-1) receptor in human IM-9 cell using [125I]BH-SP
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: JEFVBTZAXMPPTH-SQNIBIBYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 568.68, ALogP 1.69, HBA 10, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: BUTJAOBQRVRNMR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 595.77, ALogP 6.12, HBA 7, HBD 1, PSA 97.19, QED 0.2
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: YKVNFNGMIAJYOQ-PMPSAXMXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 514.61, ALogP 1.12, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): N[C@@H](CCc1nsnc1O)C(=O)O
InChIKey: AJASJCCJLLTPOF-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 receptor expressed in HEK cells
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.22, ALogP -0.41, HBA 6, HBD 3, PSA 109.33, QED 0.61
Compound (SMILES): CCCN(C)[C@@H]1Cc2cc(O)ccc2[C@H]1c1ccccc1
InChIKey: NVTZFGIFPDGDLF-RTBURBONSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal homogenate by [3H]-spiperone displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 281.4, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GXSMQLPRQIGSAA-HBRWQXLPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Concentration inhibiting [3H]propionyl-CCK-8 binding to cholecystokinin type B receptor of bovine striatum.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1054.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BSPMORCHLADYIU-SKGSPYGFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Concentration inhibiting [3H]propionyl-CCK-8 binding to cholecystokinin type B receptor of bovine striatum.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1036.27
Compound (SMILES): Cc1cc(O)cc(C)c1[C@@H](C)[C@@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)(C)S)C(C)(C)S
InChIKey: FKKHZZDLSPFFPR-NNPYHWQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 using [3H]- [p-CIPhe4] DPDPE as radioligand
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 689.9, ALogP 1.75, HBA 9, HBD 9, PSA 199.95, QED 0.13
Compound (SMILES): CCCCc1c(C(=O)SCC)c(CC)c(C(=O)OCC)c(-c2ccccc2)[n+]1C.[I-]
InChIKey: ZLFAIDPVWXZEEP-UHFFFAOYSA-M
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS-21680 from Adenosine A2A receptor of rat striatal membranes.
Measurement: Ki = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 414.59, ALogP 5.15, HBA 4, HBD 0, PSA 47.25, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GXSMQLPRQIGSAA-BGBFCPIGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Concentration inhibiting [3H]propionyl-CCK-8 binding to cholecystokinin type B receptor of bovine striatum.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1054.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LLFOCGPJVJUFGJ-WLUVYUNNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Concentration inhibiting [3H]propionyl-CCK-8 binding to cholecystokinin type B receptor of bovine striatum.
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1082.36
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: DXPBRYSUDXIFKV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 446.53, ALogP 0.85, HBA 6, HBD 4, PSA 151.44, QED 0.24
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1ccc3ocnc3c1)CC2
InChIKey: PRJMPBIQJPDJOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 354.41, ALogP 3.29, HBA 6, HBD 2, PSA 76.75, QED 0.63
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1cccc3[nH]ccc13)CC2
InChIKey: CZCGGKGZTISBCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 352.43, ALogP 3.63, HBA 4, HBD 3, PSA 66.51, QED 0.57
Compound (SMILES): COC(=O)C(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: MRDCWKGYSIIFDN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 272.3, ALogP 2.6, HBA 4, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): N[C@@H]1Cc2cc(O)ccc2[C@H]1c1ccccc1
InChIKey: FSUHLVITEOOXIA-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal homogenate by [3H]-spiperone displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 225.29, ALogP 2.41, HBA 2, HBD 2, PSA 46.25, QED 0.78
Compound (SMILES): NCCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1
InChIKey: OKEDLADWSOZTBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal homogenate by [3H]-spiperone displacement.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 324.47, ALogP 3.14, HBA 3, HBD 2, PSA 49.49, QED 0.82
Compound (SMILES): N=C(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc(C(=N)N)cc2)C(=O)O)cc1
InChIKey: MREBMJAXNFLJHN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 446.49, ALogP -0.65, HBA 6, HBD 7, PSA 212.31, QED 0.18
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1
InChIKey: XUBBHZIMNINHAR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 491.6, ALogP 0.79, HBA 7, HBD 6, PSA 175.29, QED 0.12
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)N)cc1
InChIKey: PQBCMKLFEMRYGK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.54, ALogP -0.18, HBA 7, HBD 6, PSA 201.31, QED 0.15
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)[C@H](C)N(O)C=O
InChIKey: QUEIBYWBRFSDLX-QXSJWSMHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 533.68, ALogP 0.35, HBA 9, HBD 5, PSA 196.18, QED 0.07
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1ccc3ncoc3c1)CC2
InChIKey: CXFWQKBYEKNDEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 354.41, ALogP 3.29, HBA 6, HBD 2, PSA 76.75, QED 0.63
Compound (SMILES): CC(C)CNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: UHAXULWNOLCYKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 235.33, ALogP 2.33, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC(=O)C(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SSYAINNHVLTWEY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 256.3, ALogP 3.01, HBA 3, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): O=C(O)Cn1ccc(C(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: WPNZSINOTOQKAF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 305.33, ALogP 3.47, HBA 3, HBD 1, PSA 59.3, QED 0.73