lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(C(N)=O)cc2)n1
InChIKey: YYGCPDRAFVGGAS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.42, ALogP 3.3, HBA 6, HBD 1, PSA 95.92, QED 0.53
Compound (SMILES): COc1ccc(CNc2nccc(-c3[nH]c(Cc4cccc(C#N)c4)nc3-c3ccc(F)cc3)n2)cc1
InChIKey: HXKILTFWVULVCK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.54, ALogP 5.76, HBA 6, HBD 2, PSA 99.51, QED 0.29
Compound (SMILES): N#Cc1cccc(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(N)n3)[nH]2)c1
InChIKey: WHCSHUSFKDBVNT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.39, ALogP 3.72, HBA 5, HBD 2, PSA 104.27, QED 0.57
Compound (SMILES): C[C@H](Nc1nccc(-c2[nH]c(Cc3cccc(C#N)c3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: XEKFZMNOWBIOEM-IBGZPJMESA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.54, ALogP 6.31, HBA 5, HBD 2, PSA 90.28, QED 0.29
Compound (SMILES): Cc1cc(N2CCC3(CC2)OCCO3)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: OQEBLEZRSCIFJK-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 536.03, ALogP 4.37, HBA 7, HBD 4, PSA 115.5, QED 0.29
Compound (SMILES): CNC1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: ILKQWXHVEJRPAL-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 507.04, ALogP 4.21, HBA 6, HBD 5, PSA 109.07, QED 0.26
Compound (SMILES): Cc1cc(N2CCC(N(C)C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: HEBKCUAEAWNUQL-XMMPIXPASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 521.07, ALogP 4.56, HBA 6, HBD 4, PSA 100.28, QED 0.28
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OC3CCN(Cc4ccccc4)CC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: HIMZSVHQBCOUSW-DEOSSOPVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 617.42, ALogP 6.8, HBA 4, HBD 1, PSA 44.81, QED 0.3
Compound (SMILES): O=C(N[C@H]1CCN(CCc2ccc(OC3CCNCC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: AHLTYPAWFCTNMI-SFHVURJKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 541.32, ALogP 4.93, HBA 4, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): O=C(N[C@H]1CCN(CCc2ccc(OC3CCNCC3)c(Cl)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: PVKVQRCHXFMOCH-SFHVURJKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.87, ALogP 4.82, HBA 4, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): O=C(N[C@H]1CCN(CCc2ccc(OC3CCNCC3)c(F)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: IRRVNEGGDLUGOL-SFHVURJKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 480.41, ALogP 4.31, HBA 4, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): O=C1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: BPMGMDWYDUIDCS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.26, ALogP 3.44, HBA 5, HBD 0, PSA 70.58, QED 0.71
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ncccc1C(F)(F)F
InChIKey: YFGFYDWUHHUDEH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 454.26, ALogP 3.44, HBA 4, HBD 0, PSA 70.58, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JEEXNJWEDOIWGR-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.31, ALogP 4.91, HBA 3, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCCC2)c1
InChIKey: BNJKKTXCOINHEU-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.55, ALogP 4.73, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): c1ccc2scnc2c1
InChIKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 135.19, ALogP 2.3, HBA 2, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1
InChIKey: AOMSINXRCCMAEK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 441.62, ALogP 4.45, HBA 7, HBD 1, PSA 72.47, QED 0.48
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1
InChIKey: FIPYITCQUHBSCJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 455.65, ALogP 4.47, HBA 7, HBD 0, PSA 63.68, QED 0.43
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(N)=O)c2)c1
InChIKey: IMTBCRKFPTWXLU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 454.62, ALogP 3.54, HBA 7, HBD 2, PSA 106.33, QED 0.46
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: WKZSYTYBAIJRJA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.6, ALogP 4.17, HBA 8, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C(=O)NCc2ccccc2)s1
InChIKey: TWEPSOCUPBNCHH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 395.6, ALogP 4.63, HBA 6, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc3nc(C(=O)N4CCOCC4)ccc3c2)c2nc(-c3ccco3)nn12
InChIKey: FEZAUPQJLJCQHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 509.53, ALogP 2.58, HBA 11, HBD 1, PSA 142.49, QED 0.37
Compound (SMILES): CC(c1ccc2cc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)ccc2n1)N1CCOCC1
InChIKey: BVDULJDAQZQQCT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 509.57, ALogP 3.5, HBA 11, HBD 1, PSA 125.42, QED 0.36
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc3nc(N4CCOCC4)ccc3c2)c2nc(-c3ccco3)nn12
InChIKey: SWZNMMUDNJMKIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 481.52, ALogP 2.94, HBA 11, HBD 1, PSA 125.42, QED 0.4
Compound (SMILES): COc1cccc(OC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIKey: UVKJOYFYOPXYID-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 349.41, ALogP 5.5, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): COc1ccc(OC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: OFQHJDQONOGHGC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 349.41, ALogP 5.5, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): O=C(Oc1ccccc1Cl)N1c2ccccc2Sc2ccccc21
InChIKey: SAPYBABKMFNJMT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 353.83, ALogP 6.14, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): O=C(Oc1cccc(Cl)c1)N1c2ccccc2Sc2ccccc21
InChIKey: IXZXEECBRFSNPQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 353.83, ALogP 6.14, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)N1c2ccccc2Sc2ccccc21
InChIKey: OTLLKYSWTVZPOJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 353.83, ALogP 6.14, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1.Cl
InChIKey: PCHPORCSPXIHLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: HAAVQKMLBJZFQN-UNOMPAQXSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.39, ALogP 4.15, HBA 5, HBD 2, PSA 120.41, QED 0.6
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: XZRBYOCWWJMJRZ-BOPFTXTBSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.83, ALogP 4.8, HBA 5, HBD 2, PSA 120.41, QED 0.54
Compound (SMILES): Cc1ccc(CN(c2ccc([N+](=O)[O-])cc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1
InChIKey: CYGMIPBSBBLIPQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 418.5, ALogP 4.82, HBA 5, HBD 0, PSA 71.62, QED 0.43
Compound (SMILES): Cn1cc(N(Cc2ccc(O)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: JCCDHDXGTMQIQD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 420.47, ALogP 4.21, HBA 6, HBD 1, PSA 91.85, QED 0.48
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1C[C@H](O)[C@@H](O)C1
InChIKey: XZCZELYCEDKRRD-VXKWHMMOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 436.47, ALogP 2.45, HBA 7, HBD 2, PSA 112.08, QED 0.45
Compound (SMILES): Cn1cc(N(Cc2ccc(CO)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: YIOMJUPBPLUQTK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.5, ALogP 4, HBA 6, HBD 1, PSA 91.85, QED 0.45
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6cccnc56)CC4)CC3)c2c1
InChIKey: KYRUDMLLMDKVOX-IQGASKDCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 428.56, ALogP 5.7, HBA 3, HBD 1, PSA 35.16, QED 0.45
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6cccnc56)CC4)CC3)c2c1
InChIKey: KYRUDMLLMDKVOX-XYWHTSSQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 428.56, ALogP 5.7, HBA 3, HBD 1, PSA 35.16, QED 0.45
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6cccnc56)CC4)CC3)c2c1
InChIKey: HNDDWMZUMFRVLD-DKXQDJALSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.58, ALogP 5.44, HBA 4, HBD 1, PSA 58.95, QED 0.47
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6cccnc56)CC4)CC3)c2c1
InChIKey: HNDDWMZUMFRVLD-AFARHQOCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.58, ALogP 5.44, HBA 4, HBD 1, PSA 58.95, QED 0.47
Compound (SMILES): N#Cc1cccc(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)c1
InChIKey: ZHXAPDRXQTWSJO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.46, ALogP 4.71, HBA 5, HBD 2, PSA 90.28, QED 0.48
Compound (SMILES): COc1nccc(-c2[nH]c(Cc3cccc(C#N)c3)nc2-c2ccc(F)cc2)n1
InChIKey: LDUGJUMIJLPOML-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.4, ALogP 4.14, HBA 5, HBD 1, PSA 87.48, QED 0.56
Compound (SMILES): C[C@H](Nc1nccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: LLGLPQHCTKPHSI-SFHVURJKSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.56, ALogP 5.54, HBA 5, HBD 3, PSA 109.58, QED 0.26
Compound (SMILES): NC(=O)c1cccc(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)c1
InChIKey: HAWPYACQXPSAMO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.47, ALogP 3.94, HBA 5, HBD 3, PSA 109.58, QED 0.41
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: JKKIQRNCGVRLBH-AREMUKBSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 547.1, ALogP 5.09, HBA 6, HBD 4, PSA 100.28, QED 0.26
Compound (SMILES): Cc1cc(N2CCC(NC(=O)C3CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: KCSXXVMVRJMJFA-RUZDIDTESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 561.09, ALogP 4.52, HBA 6, HBD 5, PSA 126.14, QED 0.22
Compound (SMILES): COC(=O)NC1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: VZGOJYYBQQYRJE-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 551.05, ALogP 4.35, HBA 7, HBD 5, PSA 135.37, QED 0.23
Compound (SMILES): COCCN(CCOC)C1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: MTUYBYGTWUVARZ-MUUNZHRXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 609.17, ALogP 4.59, HBA 8, HBD 4, PSA 118.74, QED 0.17
Compound (SMILES): COc1cc(CCN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1OC1CCNCC1
InChIKey: RZFGICQKAHZQLJ-IBGZPJMESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 492.45, ALogP 4.18, HBA 5, HBD 2, PSA 62.83, QED 0.58
Compound (SMILES): O=C(N[C@H]1CCN(CCc2ccc(OC3CCNCC3)c([N+](=O)[O-])c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: XBPOLWOQOJICCC-SFHVURJKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 507.42, ALogP 4.08, HBA 6, HBD 2, PSA 96.74, QED 0.41
Compound (SMILES): O=C(N[C@H]1CCN(CCc2ccc(OC3CCNCC3)cc2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: DPNJNFFAQJQRRQ-IBGZPJMESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 462.42, ALogP 4.17, HBA 4, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): O=C(N[C@H]1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: KYAZIJKMIRPNBJ-HNNXBMFYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 577.33, ALogP 4.08, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCOCC2)c1
InChIKey: YUENSCUAFVNRDX-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.52, ALogP 3.58, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCN(C)CC2)c1
InChIKey: PFQSNLMKOAZFJQ-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 500.56, ALogP 3.5, HBA 5, HBD 0, PSA 47.1, QED 0.6
Compound (SMILES): CCN1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIKey: IYDCKVDSXPCRNQ-GOSISDBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 514.59, ALogP 3.89, HBA 5, HBD 0, PSA 47.1, QED 0.57
Compound (SMILES): CC(C)N1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIKey: OKLULYSRPLVXSO-LJQANCHMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 528.62, ALogP 4.27, HBA 5, HBD 0, PSA 47.1, QED 0.54
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C(=O)N[C@@H](C)c2ccccc2)s1
InChIKey: PHRZHWJJTXWEKH-LBPRGKRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.62, ALogP 5.19, HBA 6, HBD 1, PSA 46.17, QED 0.5
Compound (SMILES): CCCSC(=S)SCC(=O)c1ccc(C(=O)N[C@H](C)c2ccccc2)s1
InChIKey: RQBYQWASRFBDRN-CYBMUJFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.65, ALogP 5.58, HBA 6, HBD 1, PSA 46.17, QED 0.44
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C(=O)NCc2cc(C)cc(C)c2)s1
InChIKey: FZFMTPNMEZTLNG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 423.65, ALogP 5.25, HBA 6, HBD 1, PSA 46.17, QED 0.49
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C(=O)Nc2ccccc2)s1
InChIKey: IHEOUULMVZUVFS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 381.57, ALogP 4.95, HBA 6, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CC(=O)NCc2ccccc2)s1
InChIKey: ONFJDPCAUONRQT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 409.62, ALogP 4.56, HBA 6, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): CN(C)c1cccc(OC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIKey: UCJSIBVJIPKASB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 362.45, ALogP 5.55, HBA 4, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): CC(C)(C)c1ccccc1OC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: YLEXFLJOZLISDM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.49, ALogP 6.79, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): O=C(Oc1cccc2ccccc12)N1c2ccccc2Sc2ccccc21
InChIKey: BJICBLMMTYZFKB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 369.45, ALogP 6.64, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: QHCJFJHHCIHULO-UNOMPAQXSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.39, ALogP 4.15, HBA 5, HBD 2, PSA 120.41, QED 0.6
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccccc2[N+](=O)[O-])cc1C(=O)N1CCCC1
InChIKey: QWPCAJXVTSFEKL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.47, ALogP 4.51, HBA 5, HBD 0, PSA 71.62, QED 0.45
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1C(=O)N1CCCC1
InChIKey: VPACZZZMQJDAOL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from human recombinant androgen receptor T877A mutant expressed in LNCaP cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 472.47, ALogP 5.53, HBA 5, HBD 0, PSA 71.62, QED 0.35
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc(C#N)cc2)cc1C(=O)N1CCCC1
InChIKey: UQSVMOZWLRRFGG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.48, ALogP 4.47, HBA 4, HBD 0, PSA 52.27, QED 0.65
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc(C(F)(F)F)cc2)cc1C(=O)N1CCCC1
InChIKey: WSKLDJRIBICHHV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 427.47, ALogP 5.62, HBA 3, HBD 0, PSA 28.48, QED 0.53
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6nccnc56)CC4)CC3)c2c1
InChIKey: HHLZERFRYKABGR-OYRHEFFESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 436.56, ALogP 4.83, HBA 5, HBD 1, PSA 71.84, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6nccnc56)CC4)CC3)c2c1
InChIKey: HHLZERFRYKABGR-MEMLXQNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 436.56, ALogP 4.83, HBA 5, HBD 1, PSA 71.84, QED 0.5
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6ccccc56)CC4)CC3)c2c1
InChIKey: YIUZLZDVUZGHIP-DKXQDJALSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 427.57, ALogP 6.31, HBA 2, HBD 1, PSA 22.27, QED 0.41
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6ccccc56)CC4)CC3)c2c1
InChIKey: YIUZLZDVUZGHIP-AFARHQOCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 427.57, ALogP 6.31, HBA 2, HBD 1, PSA 22.27, QED 0.41
Compound (SMILES): COc1nccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc(F)cc2)n1
InChIKey: CXEBFENZAUWUDM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.42, ALogP 3.37, HBA 5, HBD 2, PSA 106.78, QED 0.51
Compound (SMILES): NC(=O)N(c1nc(-c2ccc(F)cc2)cs1)c1c(Cl)cccc1Cl
InChIKey: QRDOLQPYYDWMKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 382.25, ALogP 5.47, HBA 3, HBD 1, PSA 59.22, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: LJGPYHAVJULZAE-RIYZIHGNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): Cc1cc(N2CCC(N3CCOCC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ANBSWCCVJMJABF-AREMUKBSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 563.1, ALogP 4.33, HBA 7, HBD 4, PSA 109.51, QED 0.27
Compound (SMILES): Cc1cc(N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: VVICOEQHILEAPE-PHVLTXCSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 591.16, ALogP 5.1, HBA 7, HBD 4, PSA 109.51, QED 0.24
Compound (SMILES): Cc1cc(N2CCC(N3C[C@@H]4C[C@@H]3CO4)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: LVOHHKIFPDWJJY-ONBPZOJHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 575.11, ALogP 4.47, HBA 7, HBD 4, PSA 109.51, QED 0.26
Compound (SMILES): Cc1cc(N2CCC(N3CCN(C)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZJATUHGFXPEBQJ-HHHXNRCGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 576.15, ALogP 4.24, HBA 7, HBD 4, PSA 103.52, QED 0.26
Compound (SMILES): CC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: NKJTYXXPGXIGTL-MUUNZHRXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 604.16, ALogP 4.16, HBA 7, HBD 4, PSA 120.59, QED 0.25
Compound (SMILES): COCC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: CFXKXVRFVROHAJ-MUUNZHRXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 634.18, ALogP 3.78, HBA 8, HBD 4, PSA 129.82, QED 0.22
Compound (SMILES): COCCOCC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: WCIIYKWDVLHGIY-SSEXGKCCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 678.23, ALogP 3.8, HBA 9, HBD 4, PSA 139.05, QED 0.17
Compound (SMILES): Cc1cc(N2CCC(N3CCN(C(=O)C4CC4)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: FTKTXHIRMKWXBE-GDLZYMKVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 630.19, ALogP 4.55, HBA 7, HBD 4, PSA 120.59, QED 0.23
Compound (SMILES): COC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: DRQNCWQLZYUQOI-HHHXNRCGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 620.15, ALogP 4.38, HBA 8, HBD 4, PSA 129.82, QED 0.24
Compound (SMILES): COCCOC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: AHPTUXAIRHFFGA-GDLZYMKVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 664.21, ALogP 4.39, HBA 9, HBD 4, PSA 139.05, QED 0.18
Compound (SMILES): Cc1cc(N2CCC(N3CCN(C(=O)OCCO)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: XWUXNFBFVBWTFY-MUUNZHRXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 650.18, ALogP 3.74, HBA 9, HBD 5, PSA 150.05, QED 0.18
Compound (SMILES): Cc1cc(N2CCC(N3CCN(C(=O)N4CCOCC4)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: XSBPOCYYAOOLIV-SSEXGKCCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 675.23, ALogP 4.06, HBA 8, HBD 4, PSA 133.06, QED 0.23
Compound (SMILES): Cc1cc(N2CCC(N3CCN(C(=O)N4CCN(C)CC4)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: PXCKFKLPESDHTQ-WJOKGBTCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 688.28, ALogP 3.98, HBA 8, HBD 4, PSA 127.07, QED 0.23
Compound (SMILES): O=C(N[C@@H]1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: KYAZIJKMIRPNBJ-OAHLLOKOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 577.33, ALogP 4.08, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): O=C(NC1CCCCN(S(=O)(=O)c2ccc(OC3CCNCC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: ZYASYQCDNTWGJR-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 605.38, ALogP 4.86, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)c(Br)c2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OZEUXSUCNVQZSI-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 591.35, ALogP 4.47, HBA 5, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): COC(=O)N1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIKey: KOBYKGQRNOECRN-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 544.57, ALogP 3.63, HBA 6, HBD 0, PSA 73.4, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCNCC2)c1
InChIKey: XAZFIGFWOPNZJX-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.54, ALogP 3.15, HBA 5, HBD 1, PSA 55.89, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CC[C@@H](O)C2)c1
InChIKey: UYNLBQQMXURQEN-CRAIPNDOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.52, ALogP 3.31, HBA 5, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCC2)c1
InChIKey: HMFDXGSAJKOZIA-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 471.52, ALogP 4.34, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CC(=O)NCc2ccc(OC)cc2)s1
InChIKey: QUEZOCXDBQVCED-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 439.65, ALogP 4.57, HBA 7, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CC(=O)Nc2ccc(OC)cc2)s1
InChIKey: ZSXALGICOGVKEL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.62, ALogP 4.89, HBA 7, HBD 1, PSA 55.4, QED 0.48
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CC(=O)NCCOc2ccccc2)s1
InChIKey: WJUOYRHRYZIBNE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 439.65, ALogP 4.44, HBA 7, HBD 1, PSA 55.4, QED 0.34
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(-c2ccc(CNc3cnc4ccccc4c3)cn2)s1
InChIKey: KHMNQJIQFPCIRQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 495.72, ALogP 6.92, HBA 8, HBD 1, PSA 54.88, QED 0.21
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(-c2ccc(N)cn2)s1
InChIKey: CZRWMSFEZKHZIS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 354.55, ALogP 4.35, HBA 7, HBD 1, PSA 55.98, QED 0.64
Compound (SMILES): CN1CCc2c3c(cc4nc(N)sc24)-c2c(ccc(O)c2O)C[C@H]31
InChIKey: GEGIIDSRIPIFFT-GFCCVEGCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.42, ALogP 3.04, HBA 6, HBD 3, PSA 82.61, QED 0.55
Compound (SMILES): CCCCC(=O)Oc1cccc2c1-c1cc(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey: NMUGDOOOAXACRK-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 365.47, ALogP 4.54, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)N1c2ccccc2Sc2ccccc21
InChIKey: DFCQYZLDLAWXGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 369.45, ALogP 6.64, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): CC(=O)c1ccc(N(Cc2ccccc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1
InChIKey: DTWNLESPHDGLAQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 401.51, ALogP 4.8, HBA 4, HBD 0, PSA 45.55, QED 0.56
Compound (SMILES): COC(=O)c1ccc(N(Cc2ccccc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1
InChIKey: HHUYAHYYUYTRFJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 417.51, ALogP 4.39, HBA 5, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cn1C
InChIKey: WISGRSKPLFFILZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 379.42, ALogP 4.45, HBA 6, HBD 0, PSA 77.61, QED 0.34
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1CO
InChIKey: GOTXUHYDSMZJGS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 337.38, ALogP 3.76, HBA 5, HBD 1, PSA 71.54, QED 0.55
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)O
InChIKey: UYZMGCAMZWVJGZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 351.36, ALogP 3.97, HBA 5, HBD 1, PSA 88.61, QED 0.54
Compound (SMILES): C1=Nc2cccc(N3CCN([C@H]4CC[C@@H](c5c[nH]c6ncccc65)CC4)CC3)c2C1
InChIKey: JBPBBUAOCZNMKP-KDURUIRLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.54, ALogP 4.67, HBA 4, HBD 1, PSA 47.52, QED 0.7
Compound (SMILES): C1=Nc2cccc(N3CCN([C@H]4CC[C@H](c5c[nH]c6ncccc65)CC4)CC3)c2C1
InChIKey: JBPBBUAOCZNMKP-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 399.54, ALogP 4.67, HBA 4, HBD 1, PSA 47.52, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2CO)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: WCXWGOZVUKMDAM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 427.93, ALogP 4.67, HBA 5, HBD 2, PSA 76.38, QED 0.55
Compound (SMILES): CCNCc1cccc(C(=O)Nc2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)c1.Cl
InChIKey: HUWHODDVPTZZEN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455, ALogP 5.29, HBA 5, HBD 2, PSA 68.18, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2cccc(CN(C)C)c2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: UNBJPLOPHOTYAJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455, ALogP 5.24, HBA 5, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2cccc(CN3CCCC3)c2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: PRKJXODUWVUQLS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 481.04, ALogP 5.78, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)C1
InChIKey: RJEFBVHGZPUKAJ-OZXSUGGESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 627.65, ALogP 5.33, HBA 6, HBD 3, PSA 82.7, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(CCc2ccc(O[C@@H]3CCNC3)c(Br)c2)C1
InChIKey: XSZRNBWOUMLAEQ-GSLIJJQTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 627.65, ALogP 4.98, HBA 6, HBD 3, PSA 82.7, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)c(Br)c2)C1
InChIKey: RGKUAEYGZHMOJW-OFVILXPXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 677.69, ALogP 4.52, HBA 7, HBD 3, PSA 116.84, QED 0.29
Compound (SMILES): NC(C(=O)O)c1ccnn1O
InChIKey: IICRPKTXGWIJCY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant NR1/NR2A receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 157.13, ALogP -0.8, HBA 5, HBD 3, PSA 101.37, QED 0.49
Compound (SMILES): N[C@@H](C(=O)O)c1ccnn1O
InChIKey: IICRPKTXGWIJCY-SCSAIBSYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 157.13, ALogP -0.8, HBA 5, HBD 3, PSA 101.37, QED 0.49
Compound (SMILES): Cc1cnn(O)c1[C@@H](N)C(=O)O
InChIKey: XRDYJERHOMOCBP-SCSAIBSYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 171.16, ALogP -0.49, HBA 5, HBD 3, PSA 101.37, QED 0.52