lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(N2CCCCN(C3CCN(Cc4ccccc4)CC3)C2=O)cc1
InChIKey: PBKFFWDROFXKDQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition of thrombin.
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 405.55, ALogP 3.66, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: IVFAJJALDLLBIV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition of thrombin.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.55, ALogP 3.66, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(C(=N)N)CC3)C2=O)c1
InChIKey: XSRYOJBWHVAMEX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition of thrombin.
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 357.46, ALogP 1.35, HBA 3, HBD 4, PSA 126.53, QED 0.48
Compound (SMILES): COCC1=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: OFCHYNGUGWDBBL-XMMPIXPASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 499.56, ALogP 3, HBA 5, HBD 3, PSA 95.59, QED 0.46
Compound (SMILES): O=C1NC(C(F)(F)F)=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIKey: IMUVOXNSMVUHSB-OAQYLSRUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 523.51, ALogP 3.92, HBA 4, HBD 3, PSA 86.36, QED 0.38
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(CCCc2ccccc2)CC1
InChIKey: CRYGIUKJRPGSDW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 375.52, ALogP 4.83, HBA 4, HBD 1, PSA 41.29, QED 0.67
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(CC2CCCCC2)CC1
InChIKey: VFLJXRCSXJBPAE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.51, ALogP 4.78, HBA 4, HBD 1, PSA 41.29, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C(Cc1ccc(O)c(O)c1)NOC(=O)CC1=CCC(=O)c2cc(O)ccc21)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: VEVIHYARUYCRSI-SXUAFANISA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Affinity for GST-Fyn-SH2 domain in ELISA
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 913.89, ALogP 0.49, HBA 15, HBD 12, PSA 381.69, QED 0.05
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: KOEKJPAUBRTOCK-RUZDIDTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 511.55, ALogP 3.99, HBA 4, HBD 3, PSA 97.26, QED 0.49
Compound (SMILES): N=C(N)c1cccc(N2CCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: XZXIJUXYZNJQEP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition of thrombin.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 377.49, ALogP 2.88, HBA 3, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LZDNBBYBDGBADK-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition against ACE.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 303.36, ALogP 1.26, HBA 3, HBD 4, PSA 108.21, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): CC(C)CNC(=O)[C@H](C)NC(=O)[C@@H](C)CC(O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C
InChIKey: OGKHJBZUNISZCS-BZUAMEFQSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 512.74, ALogP 2.37, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3nc[nH]n3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CELGRUOLPJJNJO-CVDCTZTESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 948.8 nM (pChEMBL 6.019999980926514)
Descriptors: MW 552.44, ALogP 3.13, HBA 6, HBD 3, PSA 145.35, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: GQTHEKLQXOCSNG-WEURABCFSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Affinity for GST-Fyn-SH2 domain in ELISA
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 859.84, ALogP -0.09, HBA 13, HBD 13, PSA 375.62, QED 0.05
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(C)CC1
InChIKey: NTTKBDRKKNQJKU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki > 4400 nM (pChEMBL 5.35699987411499)
Descriptors: MW 271.36, ALogP 2.83, HBA 4, HBD 1, PSA 41.29, QED 0.91
Compound (SMILES): Cc1c(-c2ccccn2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: HCOQJKDXIVIYQF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 348.45, ALogP 3.8, HBA 5, HBD 1, PSA 54.18, QED 0.78
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: LETUUQQGDRSIEO-MUPNWXRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease at pH 7.4
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 620.86, ALogP 2.74, HBA 8, HBD 3, PSA 128.28, QED 0.36
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: HECLSELVNRJUPJ-BYVPQHOLSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1110.24
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cccc4cc[nH]c34)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NEHVNFYXIGYVRB-SVEHJYQDSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 600.52, ALogP 5.5, HBA 4, HBD 3, PSA 119.57, QED 0.25
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cccnc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: GDSMXSYVAAVCRV-OZXSUGGESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 562.48, ALogP 4.41, HBA 5, HBD 2, PSA 116.67, QED 0.42
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)oc(=O)c2c1
InChIKey: XUKXDTOQDIGVOS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 237.26, ALogP 3.16, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: WHDODXPIRGKCQX-UZSVIBPSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease at pH 7.4
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 606.83, ALogP 2.35, HBA 8, HBD 3, PSA 128.28, QED 0.37
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCCCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: ORYDIKCVEIVVEP-ATAZIPLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease at pH 7.4
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 634.88, ALogP 3.13, HBA 8, HBD 3, PSA 128.28, QED 0.36
Compound (SMILES): COCC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: ZIIQDPQNOPXNGU-RUZDIDTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 516.56, ALogP 3.74, HBA 4, HBD 3, PSA 82.7, QED 0.44
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2ncnc(OC)c2C1
InChIKey: DAQRADKKYACIIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D2, expressed in CHO cells.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 472.63, ALogP 4.93, HBA 5, HBD 1, PSA 67.35, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HKZWAXSJPKFYMZ-QAYKRGTFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the ability to inhibit human plasma renin.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1037.28
Compound (SMILES): O=C1NC(C(F)(F)F)=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIKey: JMHJPWHXTFNZBY-JOCHJYFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 540.51, ALogP 4.66, HBA 3, HBD 3, PSA 73.47, QED 0.35
Compound (SMILES): Cc1c(-c2cccs2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: OEJDOSDQLNSUBL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 353.49, ALogP 4.46, HBA 5, HBD 1, PSA 41.29, QED 0.75
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3nccs3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: BNIJMUVCQMIEQC-RDPSFJRHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 568.5, ALogP 4.47, HBA 6, HBD 2, PSA 116.67, QED 0.41
Compound (SMILES): N#Cc1cc(F)ccc1C1CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
InChIKey: KFFBTOAYJRDMAT-XMMPIXPASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 497.52, ALogP 3.6, HBA 4, HBD 3, PSA 97.26, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2ncncc2C1
InChIKey: UYAJEEPVQYLWDN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D2, expressed in CHO cells.
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 442.61, ALogP 4.92, HBA 4, HBD 1, PSA 58.12, QED 0.45
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(C(C)(C)C)ncc2C1
InChIKey: KWNJMHODRWLBPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D2, expressed in CHO cells.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 498.72, ALogP 6.22, HBA 4, HBD 1, PSA 58.12, QED 0.34
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: QFAYCLRYZRQACH-XMMPIXPASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 486.54, ALogP 4.12, HBA 3, HBD 3, PSA 73.47, QED 0.52
Compound (SMILES): O=C1NC=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIKey: PCFUZJJFXKXNPC-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 472.51, ALogP 3.73, HBA 3, HBD 3, PSA 73.47, QED 0.54
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2cccc(C#N)c2)CC1
InChIKey: JLSSZJJVQVSQHQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki > 4800 nM (pChEMBL 5.318999767303467)
Descriptors: MW 372.47, ALogP 4.27, HBA 5, HBD 1, PSA 65.08, QED 0.74
Compound (SMILES): COc1cccc(CN2CCC(n3c(O)nc(-c4ccccc4)c3C)CC2)c1
InChIKey: SVAAEZGFWVDPDN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 377.49, ALogP 4.41, HBA 5, HBD 1, PSA 50.52, QED 0.72
Compound (SMILES): COc1cccnc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: KFNKHVGWGQDFPY-CUNXSJBXSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 592.5, ALogP 4.42, HBA 6, HBD 2, PSA 125.9, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cccc(C#N)c3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: XXMAAHCJSQLUJD-LSYYVWMOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 1140.8 nM (pChEMBL 5.940000057220459)
Descriptors: MW 586.5, ALogP 4.89, HBA 5, HBD 2, PSA 127.57, QED 0.39
Compound (SMILES): Cc1cccc(CN2CCC(n3c(O)nc(-c4ccccc4)c3C)CC2)c1
InChIKey: RUCVLTFMJJZXOA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 361.49, ALogP 4.71, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): COCC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: LPFHZQURBIZPDW-AREMUKBSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 523.58, ALogP 3.48, HBA 5, HBD 3, PSA 106.49, QED 0.44
Compound (SMILES): NCCCCc1c[nH]cn1
InChIKey: VJSUMPPMFYQOMP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 139.2, ALogP 0.69, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
InChIKey: CIKWKGFPFXJVGW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase (Compound released from DNA/DNA heteroduplex derivatized resin [sequence (TTAGGG)3)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 253.3, ALogP 2.95, HBA 4, HBD 2, PSA 74.16, QED 0.54
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: QLSFJHYLUVSHEA-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 579.48, ALogP 5.15, HBA 4, HBD 2, PSA 103.78, QED 0.38
Compound (SMILES): NCCCCCCCCCCc1c[nH]cn1
InChIKey: VAPDJJGAJMZUCA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Tested in vitro for antagonist activity against H3 receptor of guinea pig jejunum.
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 223.36, ALogP 3.03, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3C#N)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: KFMZAEHOOJXIHH-LSYYVWMOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 344.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 586.5, ALogP 4.89, HBA 5, HBD 2, PSA 127.57, QED 0.39
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: PDJMURIRAHUSPJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki > 4700 nM (pChEMBL 5.328000068664551)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): CC(C)[C@H](N[C@@H](C)C(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: DMDAAWYUUQFVGJ-YSSFQJQWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.49, ALogP 2.55, HBA 4, HBD 4, PSA 115.73, QED 0.48
Compound (SMILES): CC[C@H](C)C(N[C@@H](C)C(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: REUFMJWXJQZYAJ-UIDZLYTESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.51, ALogP 2.94, HBA 4, HBD 4, PSA 115.73, QED 0.44
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4c(F)cccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: AHKXHAMSXLISEI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro for binding affinity against human cholecystokinin type B receptor.
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 605.67, ALogP 6.02, HBA 5, HBD 1, PSA 98.84, QED 0.22
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4cc(F)ccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: PRUIQGOHWDZVJD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro for binding affinity against human cholecystokinin type B receptor.
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 605.67, ALogP 6.02, HBA 5, HBD 1, PSA 98.84, QED 0.22
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CN2CCCCC2)c2ccccc21
InChIKey: OUVHCTWMGVFCDT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for human Neuropeptide Y receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.91, ALogP 5.4, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): CCCn1c(=O)c2nc(NC(=O)c3ccc(S(=O)(=O)F)cc3)[nH]c2n(CCC)c1=O
InChIKey: MJXSWDVTVSUXNH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Specific binding of [3H]CPX to the A1-adenosine receptor
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 437.45, ALogP 1.62, HBA 8, HBD 2, PSA 135.92, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(CCCNC(=O)c3cccc(S(=O)(=O)F)c3)[nH]c2n(CCC)c1=O
InChIKey: NDOXGECHRSCPAH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Specific binding of [3H]CPX to the A1-adenosine receptor
Measurement: Kd = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 479.53, ALogP 1.73, HBA 8, HBD 2, PSA 135.92, QED 0.34
Compound (SMILES): N#Cc1ccccc1C1CCN(CCCNC(=O)C2=C(C(F)(F)F)NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
InChIKey: XQOGKBPVGSEDTB-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 547.53, ALogP 4.39, HBA 4, HBD 3, PSA 97.26, QED 0.35
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: FNWIXECQKCBEDQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2ccccc2Cl)CC1
InChIKey: GSMUFGQPDDQGFK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): Cc1cc2cc3cc(C)c(N)cc3nc2cc1N
InChIKey: HGHJYCKSBMCGRK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase (Compound released from DNA/DNA heteroduplex derivatized resin [sequence (TTAGGG)3)
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 237.31, ALogP 3.17, HBA 3, HBD 2, PSA 64.93, QED 0.47
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: WDFAWDSVCKYRQT-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 595.93, ALogP 5.67, HBA 4, HBD 2, PSA 103.78, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O
InChIKey: UIQZHYNNPYXEGY-PMACEKPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 integrin of human Jurkat cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 490.58, ALogP 2.58, HBA 6, HBD 2, PSA 122.24, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(CC4=Cc5ccccc5C4)CC3)C1CO2
InChIKey: AQDOXXILINNVJB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 461.56, ALogP 3.07, HBA 7, HBD 0, PSA 55.76, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4cc5ccccc5s4)CC3)C1CO2
InChIKey: IHCKEJIXIYLTFT-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.6, ALogP 3.85, HBA 8, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2ncnc(NC3CC3c3ccccc3)c2cc1OCCN1CCOCC1
InChIKey: JTPOSZWOSHLBFK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated proliferation of KB cells in culture
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 420.51, ALogP 3.32, HBA 7, HBD 1, PSA 68.74, QED 0.6
Compound (SMILES): O=C1C(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc2N1CC(=O)N(c1ccccc1)C1CC1
InChIKey: VTMQSICVVWNLPW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro for binding affinity against human cholecystokinin type B receptor.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 555.64, ALogP 5.63, HBA 4, HBD 1, PSA 89.61, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: KSDXHWOIFKMBGX-XPGWFJOJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.46, ALogP 2.61, HBA 4, HBD 5, PSA 135.96, QED 0.33
Compound (SMILES): C#CCN1CCCC1(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: BHBGOKVZFAQJAD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 414.48, ALogP 2.23, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): CCNC(C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: IYMQHQXCXLDREF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 378.45, ALogP 2.13, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)[C@@H](C(C)=O)[C@@](C)(O)C2
InChIKey: BQJKVFXDDMQLBE-RNAHPLFWSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to SARS-CoV-2 spike glycoprotein S RBD at 25 degreeC by surface plasmon resonance assay
Measurement: Kd = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 546.53, ALogP 3.32, HBA 10, HBD 3, PSA 148.82, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C1=NOC(CN3CCN(C/C=C/c4ccccc4)CC3)C1CO2
InChIKey: FJABWASNVHOPLU-VMPITWQZSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.53, ALogP 3.14, HBA 6, HBD 0, PSA 46.53, QED 0.72
Compound (SMILES): O=C(NC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)c1ccccc1)c1ccccc1
InChIKey: AWEAPFWTHDDCFJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 516.58, ALogP 4.08, HBA 6, HBD 3, PSA 121.8, QED 0.23
Compound (SMILES): CC(N)(CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO
InChIKey: HXBXLCOXHVGSLM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 366.46, ALogP 1.83, HBA 6, HBD 3, PSA 109.49, QED 0.53
Compound (SMILES): COC[C@H]1CCCN1C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RHVQWSMLJGXEQH-BTZGUFSASA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 496.41, ALogP 4.74, HBA 6, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): C/C(=C\c1ncc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: WGOHVXKUHRUIRK-GXDHUFHOSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity for retinoic acid receptor RAR gamma in transcriptional activation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.53, ALogP 6.06, HBA 3, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4ccccc4)CC3)C1CO2
InChIKey: VUTLJDGDPMZCOA-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 423.51, ALogP 2.63, HBA 7, HBD 0, PSA 55.76, QED 0.71
Compound (SMILES): Fc1ccc2c(c1)CC(CC1CN=CN1)C2
InChIKey: HBMJQYDGBNSZMC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 218.28, ALogP 1.93, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): COc1ccc2c(c1)OCC1C2=NOC1CN1CCN(C/C=C/c2ccccc2)CC1
InChIKey: WDCPMDKQCCZVEW-VMPITWQZSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.53, ALogP 3.14, HBA 6, HBD 0, PSA 46.53, QED 0.72
Compound (SMILES): COc1cc2ncnc(Nc3cnc4ccccc4n3)c2cc1OC
InChIKey: NJYMZSWPVVEIHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated proliferation of KB cells in culture
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 333.35, ALogP 3.33, HBA 7, HBD 1, PSA 82.05, QED 0.61
Compound (SMILES): COc1cc2ncnc(NC3CCc4ccccc43)c2cc1OC
InChIKey: UFOPWVBMLYVOQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated proliferation of KB cells in culture
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 321.38, ALogP 3.75, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2c(c1)OCO2)C(=O)NO
InChIKey: DSBXKNRWNDALKK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 484.53, ALogP 3.04, HBA 8, HBD 3, PSA 123.19, QED 0.31
Compound (SMILES): CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2ccccc2c1)C(=O)NO
InChIKey: MHIFGXNSNUWQOT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 490.58, ALogP 4.46, HBA 6, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C2CCCC2)cc1
InChIKey: ZKEBGVDIRJCKNA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro for binding affinity against human cholecystokinin type B receptor.
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 613.72, ALogP 6.42, HBA 5, HBD 1, PSA 98.84, QED 0.2
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2
InChIKey: HQDSSVWRHVHJGQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro for binding affinity against human cholecystokinin type B receptor.
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 601.66, ALogP 5.6, HBA 6, HBD 1, PSA 108.07, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C/c4ccccc4)CC3)C1CO2
InChIKey: WZOMJNATDSYQHS-RMKNXTFCSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): NC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)c1ccccc1
InChIKey: HDTLIPGODNAYEM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 412.47, ALogP 2.61, HBA 6, HBD 3, PSA 118.72, QED 0.41
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(CC2ON=C3c4ccccc4OCC32)CC1
InChIKey: MUUSOYWTPTTZII-RMKNXTFCSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.5, ALogP 3.13, HBA 5, HBD 0, PSA 37.3, QED 0.79
Compound (SMILES): CC(=O)NC(C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: TWTZRHWHKRIAHT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.43, ALogP 1.65, HBA 6, HBD 3, PSA 121.8, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3cc4ccccc4cn3)c2cc1OC
InChIKey: TWVXDJSEKDRXKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated proliferation of KB cells in culture
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 332.36, ALogP 3.94, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc2ncnc(NC3CC3c3ccccc3)c2cc1OC
InChIKey: DFMLKCNZXJFCBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated proliferation of KB cells in culture
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 321.38, ALogP 3.62, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COc1cc2ncnc(Nc3cncc4ccccc34)c2cc1OC
InChIKey: VLKHXGYXGJCXCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated proliferation of KB cells in culture
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 332.36, ALogP 3.94, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3nccc4ccccc34)c2cc1OC
InChIKey: CCFFFEGDTIMEEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated proliferation of KB cells in culture
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 332.36, ALogP 3.94, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccccc1)C(=O)NO
InChIKey: UDYKJHQVNSKFHV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 440.52, ALogP 3.31, HBA 6, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CC(N)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: XIOQDQAMCAXVAV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 350.4, ALogP 1.48, HBA 6, HBD 3, PSA 118.72, QED 0.54
Compound (SMILES): CC(C)CCC(=O)NC(=O)[C@H](C)NC(=O)CC(O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: PNRVXOAJKBQGEC-LUTDTAAUSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 639.88, ALogP 2.52, HBA 7, HBD 5, PSA 174.01, QED 0.14
Compound (SMILES): CC(=O)NC(C)(CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO
InChIKey: JSZJOMOAWAHHBK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 408.5, ALogP 2.01, HBA 6, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCCc1ccccc1)C(=O)NO
InChIKey: IXBLAZNLURBEMT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 454.55, ALogP 3.35, HBA 6, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of [3H]5-HT binding to 5-hydroxytryptamine 7 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CN(C)C(C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: UPPWLWGJBCEKOO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.45, ALogP 2.08, HBA 6, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: OIRDTQYFTABQOQ-UHTZMRCNSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Mus musculus
UniProt: P50247
Assay: Activity determined in mouse liver S-adenosyl-L-homocysteine hydrolase and expressed as KI values.
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): NC(N)=Nc1nc(-c2ccc(CNc3nc4ccccc4[nH]3)s2)cs1
InChIKey: CKJGKHXCUDWFDC-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: In vitro binding affinity towards human adenosine deaminase (ADA)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.48, ALogP 3.26, HBA 6, HBD 4, PSA 118, QED 0.32
Compound (SMILES): CN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(N)ncc2C1
InChIKey: MXDNCXSBIMPXLA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D2, expressed in CHO cells.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.57, ALogP 3.73, HBA 5, HBD 2, PSA 84.14, QED 0.53
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(C)ncc2C1
InChIKey: HKBFAJQLEHSBTM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D2, expressed in CHO cells.
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.63, ALogP 5.23, HBA 4, HBD 1, PSA 58.12, QED 0.42
Compound (SMILES): CCCN1COC[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: ZFSOBPVEIKTNQS-CHWSQXEVSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NC(=O)CN1CCCC1)C(=O)NO
InChIKey: WGRMVARLTSCXRH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 461.54, ALogP 1.73, HBA 7, HBD 3, PSA 125.04, QED 0.38
Compound (SMILES): NC(=O)c1cn(C(CO)CCc2cccc3ccccc23)cn1
InChIKey: URGFTPMACWKJKU-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: In vitro binding affinity towards human adenosine deaminase (ADA)
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 309.37, ALogP 2.3, HBA 4, HBD 2, PSA 81.14, QED 0.73
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2n[nH]cc2C1
InChIKey: KHDCGMWSBNKZBB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D2, expressed in CHO cells.
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.6, ALogP 4.86, HBA 3, HBD 2, PSA 61.02, QED 0.45
Compound (SMILES): OCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: YPPYEXHRTUYXEX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 245.24, ALogP 1.14, HBA 5, HBD 3, PSA 91.26, QED 0.64
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: QNWNZTXXFLDHGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 628.63, ALogP 3.43, HBA 9, HBD 3, PSA 152.37, QED 0.18
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: SCUZRKCVDYLNBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 558.66, ALogP 2.84, HBA 8, HBD 3, PSA 143.14, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C(=O)C(Cc1ccncc1)CC2
InChIKey: JXAWXANZSWKBCL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against Aromatase was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 267.33, ALogP 3.08, HBA 3, HBD 0, PSA 39.19, QED 0.86
Compound (SMILES): O=C1c2cccc(O)c2CCC1Cc1ccncc1
InChIKey: DAOQXQRTKZYREH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against Aromatase was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 253.3, ALogP 2.78, HBA 3, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): CCN(C)CCc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2ccccc12
InChIKey: NPNPXVGDECLLAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 323.4, ALogP 4.24, HBA 3, HBD 1, PSA 62.17, QED 0.55
Compound (SMILES): CCN(C)CCc1c(-c2cccc(F)c2)[nH]c2ccccc12
InChIKey: VCCRNQWQVWFKOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 296.39, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CCN(C)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: GILFIXAIAPMQCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 296.39, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CCN(C)CCc1c(-c2ccc(C#N)cc2)[nH]c2ccccc12
InChIKey: PNXAJQBRLDGPQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 303.41, ALogP 4.2, HBA 2, HBD 1, PSA 42.82, QED 0.77
Compound (SMILES): Cc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccccc1)CC3
InChIKey: JYTBEUORVGHEBI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D3 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 305.38, ALogP 3.66, HBA 3, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(Cl)cc1)CC3
InChIKey: LXKHTQRJWHHCDP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D3 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 355.82, ALogP 4.01, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): CCN(C)CCc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2ccccc12
InChIKey: BKJQLMPFZFHIMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 414.39, ALogP 6.37, HBA 1, HBD 1, PSA 19.03, QED 0.48