lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(F)c(C#N)c2)s1
InChIKey: PHKGRXNPDGQPRZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 367.41, ALogP 4.21, HBA 5, HBD 1, PSA 86.87, QED 0.73
Compound (SMILES): COC[C@H](C)Nc1nccc(N(C(=O)Nc2ccccc2C)c2ccccc2)n1
InChIKey: BAHVVCPPJPREBI-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.48, ALogP 4.6, HBA 5, HBD 2, PSA 79.38, QED 0.62
Compound (SMILES): COC[C@H](C)Nc1nccc(N(C(=O)Nc2ccccc2Cl)c2ccc(N(C)C)cc2)n1
InChIKey: LUYRVCMZZIODRL-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.96, ALogP 5.01, HBA 6, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): C=CCN1C(=O)/C(=N/c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: YHFSSVLGIARFQM-CAPFRKAQSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human GAL3
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 331.2, ALogP 4.65, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): CCC(CC)N1C(=O)/C(=N/c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: ITQWEQLKESDYES-HKOYGPOVSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human GAL3
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 360.38, ALogP 5.36, HBA 2, HBD 0, PSA 32.67, QED 0.72
Compound (SMILES): C#CCN1C(=O)/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: JIPIJRSNXVVCLN-CJLVFECKSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human GAL3
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 328.29, ALogP 3.81, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccccc3)c3nc4ccccc4[nH]3)cc2Br)S(=O)(=O)[N-]1.[Na+]
InChIKey: CPBZVGLSRDXPIB-GYFCLUQUSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 589.49, ALogP 3.48, HBA 6, HBD 3, PSA 138.09, QED 0.3
Compound (SMILES): Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2C#N)c2nc3ccccc3[nH]2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O.[Na+]
InChIKey: HHBGTEUYVACWOQ-XYOGLKKJSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 549.63, ALogP 2.9, HBA 7, HBD 3, PSA 161.88, QED 0.32
Compound (SMILES): CCC12CCC(=O)C(C)=C1c1ccc(O)cc1C2
InChIKey: HDCICPRPCFHBGD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 242.32, ALogP 3.48, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CCCC12CCC(=O)C(C)=C1c1ccc(O)cc1C2
InChIKey: UXHYZGZHMBOLKB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 256.34, ALogP 3.87, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CC1=C2c3ccc(O)cc3CC2(C(C)C)CCC1=O
InChIKey: MBDRSPSBVPDEDE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 256.35, ALogP 3.73, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): c1ccc2c(C[C@@H](COc3cncc(-c4cc5cnccc5s4)c3)Nc3cc4cnccc4s3)c[nH]c2c1
InChIKey: NEXGDIUNAPRRLE-QHCPKHFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 533.68, ALogP 7.55, HBA 7, HBD 2, PSA 75.72, QED 0.21
Compound (SMILES): N#CC1=C2c3ccc(O)cc3CC2(c2ccccc2)CCC1=O
InChIKey: OFYSBBHTMBIDCP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 301.35, ALogP 3.53, HBA 3, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(Nc2nccc(N(C(=O)Nc3ccccc3Cl)c3ccc(F)cc3)n2)CC1
InChIKey: LYDKINSKQMJSNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 512.97, ALogP 5.67, HBA 6, HBD 2, PSA 99.69, QED 0.44
Compound (SMILES): CCCS(=O)(=O)N1CCC(Nc2nccc(N(C(=O)Nc3ccccc3Cl)c3ccc(F)cc3)n2)CC1
InChIKey: YQCJIYCSEKMOQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 547.06, ALogP 5.26, HBA 6, HBD 2, PSA 107.53, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C[C@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)CC1
InChIKey: MSXFMUNHKYUABW-FJKIDYPQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 508.66, ALogP 2.67, HBA 6, HBD 1, PSA 82.19, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(C)=O)C2=O)CC1
InChIKey: GKLSRXWQPMCFDA-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.5, ALogP 0.86, HBA 6, HBD 1, PSA 82.19, QED 0.51
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn4ccncc4n3)CC2)cc1
InChIKey: GHAOYUDOVIKTMJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.36, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn4cccnc4n3)CC2)cc1
InChIKey: RISVNNDOXVACCB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.36, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(I)c3n2)CC1
InChIKey: KESPBTDDQDBERC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 462.33, ALogP 3.58, HBA 5, HBD 0, PSA 33.01, QED 0.56
Compound (SMILES): Cc1cc(CCCCCC(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: NKSKKQUVMKMSNK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 432.56, ALogP 6.95, HBA 4, HBD 1, PSA 76.22, QED 0.37
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(F)c2)n1
InChIKey: RGRPJHZDSBBQRH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 384.41, ALogP 4.66, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(CC(C)C)c(C#N)c2)s1
InChIKey: FLTPLFDKJGYIFJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 405.52, ALogP 5.27, HBA 5, HBD 1, PSA 86.87, QED 0.58
Compound (SMILES): CN(C(=O)Nc1ccccc1Cl)c1cc(Nc2ccc(F)cc2)ncn1
InChIKey: PIZOXXVEPVWTRI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 371.8, ALogP 4.68, HBA 4, HBD 2, PSA 70.15, QED 0.7
Compound (SMILES): Cc1ccccc1NC(=O)N(c1ccc(N(C)C)cc1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: JEEUYOFAAMGLCC-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.59, ALogP 6.39, HBA 5, HBD 2, PSA 73.39, QED 0.33
Compound (SMILES): C[C@H](Nc1nccc(N(C(=O)Nc2ccccc2Cl)c2cccc(F)c2)n1)c1ccccc1
InChIKey: HASYADKPJYMZDK-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 461.93, ALogP 6.81, HBA 4, HBD 2, PSA 70.15, QED 0.33
Compound (SMILES): O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccccc1
InChIKey: TXCGMRVPXUBHAL-NCELDCMTSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human 5HT4
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 366.34, ALogP 5.5, HBA 2, HBD 0, PSA 32.67, QED 0.59
Compound (SMILES): CC(C)(Cc1ncc[nH]1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: XKJFSQKYOGSARJ-RBQQCVMASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of GSK3 phosphorylation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 520.64, ALogP 5.21, HBA 5, HBD 4, PSA 121.71, QED 0.21
Compound (SMILES): O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)c3nc4ccccc4[nH]3)cc2F)S(=O)(=O)[N-]1.[Na+]
InChIKey: ZGYUOUUTHLQYMQ-VROPFNGYSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 546.58, ALogP 2.99, HBA 6, HBD 3, PSA 138.09, QED 0.33
Compound (SMILES): CCOC(=O)c1cnc2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1O
InChIKey: YEEFTSBMAXQXJW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.57, ALogP 5.49, HBA 7, HBD 1, PSA 71.89, QED 0.35
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(Cl)c2)CC1
InChIKey: AEKZALMFASFTNO-WJOKGBTCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 649.25, ALogP 5.36, HBA 6, HBD 0, PSA 91.83, QED 0.28
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(C(C)(C)C)c2)CC1
InChIKey: CKFIKNDXVHLVTD-UUWRZZSWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 652.92, ALogP 5.87, HBA 6, HBD 0, PSA 91.83, QED 0.26
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(C(C)C)c2)CC1
InChIKey: BDQQVPFAZDRHQD-UUWRZZSWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 638.9, ALogP 5.69, HBA 6, HBD 0, PSA 91.83, QED 0.25
Compound (SMILES): Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O.[Na+]
InChIKey: RBMPKEPGBTZDSR-PEADMDKFSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.62, ALogP 3.02, HBA 6, HBD 3, PSA 138.09, QED 0.34
Compound (SMILES): CCCCC12CCC(=O)C(C)=C1c1ccc(O)cc1C2
InChIKey: BLNDUDURVVLSLJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.37, ALogP 4.26, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CC1=C2c3ccc(O)cc3CC2(CC(C)C)CCC1=O
InChIKey: HGRQEWVLSIZBSV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 270.37, ALogP 4.12, HBA 2, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CCCCCC12CCC(=O)C=C1c1ccc(O)cc1C2
InChIKey: WFANMPSCHUWTME-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 270.37, ALogP 4.26, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1
InChIKey: GTAGGKJYDJGXNP-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 503.52, ALogP 5.4, HBA 9, HBD 2, PSA 127.78, QED 0.28
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: YAQSGZOHFMQRSK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 578.59, ALogP 3.73, HBA 6, HBD 3, PSA 138.09, QED 0.31
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c(C)cc2C)CC1
InChIKey: VTEDTZHIHRZSDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 537.71, ALogP 4.53, HBA 7, HBD 1, PSA 85.85, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCC(C(CCC(=O)Nc2ccc(F)c(F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: HHXVOPHNZVITID-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 537.63, ALogP 5.68, HBA 4, HBD 1, PSA 90.27, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=S)NCc1ccccc1)C(=O)N[C@H]1CCOC1O
InChIKey: YYGQNLDZRDFHQH-GIIGEWEBSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcein kidney m calpain
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 365.5, ALogP 1.29, HBA 4, HBD 4, PSA 82.62, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C3CCCC3)C2=O)CC1
InChIKey: DJFTUKCLDFIJPC-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippocampus
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 456.59, ALogP 2.03, HBA 6, HBD 1, PSA 82.19, QED 0.45
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4nc(N5CCCCC5)ccc4n3)CC2)cc1Cl
InChIKey: ACHQQXOLWIKHRK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.4, ALogP 4.35, HBA 6, HBD 0, PSA 39.91, QED 0.6
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2cccc(C#N)c2)s1
InChIKey: QSKRBYXAPPKDJS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.42, ALogP 4.07, HBA 5, HBD 1, PSA 86.87, QED 0.75
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(CCC(=O)O)cc3C)s2)cc1C#N
InChIKey: JASAOBWMLLELHK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 379.44, ALogP 4.08, HBA 6, HBD 1, PSA 96.1, QED 0.69
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: AOXVYFLXNZEUPI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.86, ALogP 5.17, HBA 5, HBD 1, PSA 85.45, QED 0.59
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCC(C)C)c(C#N)c2)s1
InChIKey: GYINZHTWJRMMOY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 421.52, ALogP 5.1, HBA 6, HBD 1, PSA 96.1, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(Nc2cc(N(C)C(=O)Nc3ccccc3Cl)ncn2)cc1
InChIKey: VNHVAVYFLVFPHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 424.94, ALogP 5.39, HBA 5, HBD 2, PSA 73.39, QED 0.53
Compound (SMILES): CN(C(=O)Nc1c(Cl)cccc1Cl)c1cc(Nc2ccc(N3CCOCC3)cc2)ncn1
InChIKey: YQNRSQLPDDKNGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 473.36, ALogP 5.03, HBA 6, HBD 2, PSA 82.62, QED 0.54
Compound (SMILES): COC[C@H](C)Nc1nccc(N(N)C(=O)Nc2ccccc2Cl)n1
InChIKey: GLRTXVAYAGJSJF-JTQLQIEISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.81, ALogP 2.49, HBA 6, HBD 3, PSA 105.4, QED 0.42
Compound (SMILES): COC[C@H](C)Nc1nccc(N(C)C(=O)Nc2ccccc2C)n1
InChIKey: XEHVKRXUXTZVJJ-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 329.4, ALogP 2.9, HBA 5, HBD 2, PSA 79.38, QED 0.85
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccc(F)cc3F)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: FAALJQOGTJOOFY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 546.58, ALogP 2.99, HBA 6, HBD 3, PSA 138.09, QED 0.33
Compound (SMILES): CC(C)(Cc1cccs1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: PJEGMEPDODYQEE-IHOKFDBFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 536.7, ALogP 6.54, HBA 5, HBD 3, PSA 93.03, QED 0.2
Compound (SMILES): CCOC(=O)c1cn(C)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: GHRYZTKRVICZMO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.6, ALogP 5.08, HBA 7, HBD 0, PSA 60.77, QED 0.33
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2OC)c2sc(-c3ccc(OC)cc3)c(CN(C)C)c2c1=O
InChIKey: QWXQHEJVLSGXPM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.62, ALogP 5.03, HBA 8, HBD 0, PSA 70, QED 0.3
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(C#N)c2)CC1
InChIKey: JXCAGDLNYWTTPQ-JGCGQSQUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 621.83, ALogP 4.44, HBA 7, HBD 0, PSA 115.62, QED 0.31
Compound (SMILES): CCOC(=O)c1cn(Cc2cccc(OC)c2)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: QJLIWDGBRLDUQM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 582.72, ALogP 6.6, HBA 8, HBD 0, PSA 70, QED 0.16
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(OC)cc2)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: KRIBGAKMALWAFC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 582.72, ALogP 6.6, HBA 8, HBD 0, PSA 70, QED 0.16
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: NMBVHMVJAAEVJA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 570.69, ALogP 6.73, HBA 7, HBD 0, PSA 60.77, QED 0.17
Compound (SMILES): CC1=C2c3ccc(O)cc3CC2(CCO)CCC1=O
InChIKey: YRNYXWIJRRKPKH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 2.45, HBA 3, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC1=C2c3ccc(O)cc3CC2(c2ccccc2)CCC1=O
InChIKey: NGCUXXWHNKFKSZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 290.36, ALogP 4.02, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)cc2N1
InChIKey: DJNNFNGENMOGDA-VWLOTQADSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 529.6, ALogP 5.32, HBA 5, HBD 4, PSA 108.14, QED 0.22
Compound (SMILES): N#Cc1cccc(-c2ccc(C(CCC(=O)Nc3ccc(F)c(F)c3)C3CCNCC3)cc2)c1
InChIKey: GIUBHWVMASIGPO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 459.54, ALogP 6.01, HBA 3, HBD 2, PSA 64.92, QED 0.46
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1
InChIKey: BIARYCFROFVWEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in porcine cortical membrane
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 310.38, ALogP 2.8, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1Cl
InChIKey: CVPLGARGNFQLNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in porcine cortical membrane
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.28, ALogP 3.96, HBA 4, HBD 0, PSA 23.78, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3ccccc3n2)CC1
InChIKey: QGLGNPCWSBQHAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from porcine dopamine receptor D2
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.41, ALogP 2.67, HBA 5, HBD 0, PSA 33.01, QED 0.74
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2cnc(OC(C)C)c(Cl)c2)o1
InChIKey: POGKUYUDXQCYOH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.85, ALogP 4.56, HBA 6, HBD 1, PSA 98.34, QED 0.62
Compound (SMILES): Cc1cc(CC(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: ZGERSFAPNYTHQM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.46, ALogP 5.39, HBA 4, HBD 1, PSA 76.22, QED 0.65
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: XFZAVJIHTVSJPW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.41, ALogP 5.54, HBA 5, HBD 1, PSA 85.45, QED 0.53
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccc(CCC(=O)O)cc3C)s2)cc1C#N
InChIKey: IASSSIJKYWJTFL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 393.47, ALogP 4.47, HBA 6, HBD 1, PSA 96.1, QED 0.64
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)ccc1OC(C)C
InChIKey: HTFJTFNEBQAXGE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 380.44, ALogP 4.82, HBA 5, HBD 1, PSA 85.45, QED 0.63
Compound (SMILES): COc1ccccc1CCNCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(C)=O)CC1
InChIKey: RBPXZGGCEYINEX-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 584.55, ALogP 4.13, HBA 6, HBD 2, PSA 86.8, QED 0.33
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)N(C)c1cc(Nc2ccc(N3CCOCC3)cc2)ncn1
InChIKey: VLTKNRCZKXNDOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.95, ALogP 4.69, HBA 6, HBD 2, PSA 82.62, QED 0.58
Compound (SMILES): CN(C(=O)Nc1ccccc1Cl)c1cc(Nc2ccc(N3CCOCC3)cc2)ncn1
InChIKey: GYNMRWUDEUERMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 438.92, ALogP 4.38, HBA 6, HBD 2, PSA 82.62, QED 0.61
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(Cl)c3Cl)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: AOIISQPNMDIGBX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 579.49, ALogP 4.02, HBA 6, HBD 3, PSA 138.09, QED 0.3
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cc(F)ccc3F)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: MKJMILQLYQFSMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 546.58, ALogP 2.99, HBA 6, HBD 3, PSA 138.09, QED 0.33
Compound (SMILES): CC(C)(Cc1ccco1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: LPAYCLFCCMEDPJ-IHOKFDBFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of GSK3 phosphorylation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 520.63, ALogP 6.08, HBA 5, HBD 3, PSA 106.17, QED 0.22
Compound (SMILES): CONC(=O)c1cccc(CSc2cnc(Nc3ccccn3)s2)c1
InChIKey: KXQQIVCSTCQZAB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 372.48, ALogP 3.87, HBA 7, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2OC)c2sc(-c3ccccc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: APSMEWJRATXUIE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.7, ALogP 6.6, HBA 7, HBD 0, PSA 60.77, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIKey: DLGIAAKQWIJBHK-GSDHBNRESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 559.65, ALogP 2.6, HBA 6, HBD 4, PSA 150.12, QED 0.25
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(Cl)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: JJXLFSXLEHVLEP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 545.04, ALogP 3.37, HBA 6, HBD 3, PSA 138.09, QED 0.33
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: UKSZLKJLWYGBCP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 545.04, ALogP 3.37, HBA 6, HBD 3, PSA 138.09, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccccc1)[C@H]1CCC[C@@H](CN(C(=O)c2ccc(F)cc2)c2cccc(OCCN3CCCC3)c2)C1
InChIKey: JEOIMYUIHSWTEE-NDKRRWIDSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Activity at human motilin receptor transfected in HEK293 cells assessed as inhibition of motilin-induced intracellular calcium mobilization
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 613.82, ALogP 7.58, HBA 4, HBD 0, PSA 53.09, QED 0.22
Compound (SMILES): O=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2ccccc2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1
InChIKey: WZCRTOKSBDFVAS-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Activity at rabbit duodenum motilin receptor by tissue contractility assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 675.07, ALogP 7.9, HBA 4, HBD 0, PSA 53.09, QED 0.19
Compound (SMILES): O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1
InChIKey: IGJKYKPPYXGSSS-VWLOTQADSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of GSK3 phosphorylation
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 529.6, ALogP 5.32, HBA 5, HBD 4, PSA 108.14, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(OCc3ccccc3)c2)n1
InChIKey: VLIHGYIODFUDOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 33040 nM (pChEMBL 4.480000019073486)
Descriptors: MW 318.38, ALogP 4.22, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)NC(Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIKey: MPZYBWIJDLDGEE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 535.61, ALogP 2.59, HBA 7, HBD 3, PSA 161.88, QED 0.33
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)Oc2ccccc2)CC1
InChIKey: ZGYKINMMRXJZKY-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 599.52, ALogP 3.4, HBA 7, HBD 3, PSA 129.89, QED 0.33
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1
InChIKey: NSWRCNIUQFRZFO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human D4.4 receptor expressed in CHOK1 cells assessed as stimulation of [35S]GTP-gammaS binding
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2cnc(OC(C)C)c(Cl)c2)s1
InChIKey: HQLLYIQEWOHZTJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 417.92, ALogP 5.03, HBA 6, HBD 1, PSA 85.2, QED 0.58
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1coc(-c2cnc(OC(C)C)c(Cl)c2)n1
InChIKey: AILNOENJMWSXGK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.86, ALogP 5.17, HBA 5, HBD 1, PSA 85.45, QED 0.59
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)cc1C(F)(F)F
InChIKey: BBJJPZVEFXGVBW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 420.39, ALogP 5.15, HBA 5, HBD 1, PSA 85.45, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)cc1C(F)(F)F
InChIKey: MUKUBBMIKFMHNH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 406.36, ALogP 4.76, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNCCc2cccs2)CC1
InChIKey: UZFGPUGHLKNQKT-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 560.55, ALogP 4.18, HBA 6, HBD 2, PSA 77.57, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)cccc4Cl)ncn3)cc2)CC1
InChIKey: BEHOVGWUVGMGHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.41, ALogP 4.95, HBA 6, HBD 2, PSA 76.63, QED 0.53
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)N(C)c1cc(Nc2ccc(N3CCN(C)CC3)cc2)ncn1
InChIKey: RUCIMVRTSHOQMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 465.99, ALogP 4.6, HBA 6, HBD 2, PSA 76.63, QED 0.57
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccc(Cl)cc3Cl)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: BFFJQDOUMXTACX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 579.49, ALogP 4.02, HBA 6, HBD 3, PSA 138.09, QED 0.3
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3c(F)cccc3F)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: OHSIXKORPOKWMH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.58, ALogP 2.99, HBA 6, HBD 3, PSA 138.09, QED 0.33
Compound (SMILES): Cc1ccc(CC(C)(C)C2C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)o1
InChIKey: RFOCKHDQNXMQBS-ACXKHFGCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 534.66, ALogP 6.38, HBA 5, HBD 3, PSA 106.17, QED 0.2
Compound (SMILES): CNC(=O)c1cccc(CSc2cnc(Nc3ccccn3)s2)c1
InChIKey: BZEUTWQSCBJYLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 356.48, ALogP 3.93, HBA 6, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)c2sc(-c3ccccc3OC)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: WVZVBULMFDWEKC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 552.7, ALogP 6.6, HBA 7, HBD 0, PSA 60.77, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIKey: UCNFILSNSWDDGE-ROUUACIJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 412.47, ALogP 1.87, HBA 5, HBD 3, PSA 121.02, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccccc1)C1CCCC(CN(C(=O)Nc2ccccc2)c2cccc(OCCN3CCCC3)c2)C1
InChIKey: VTGXHIKOJDKECN-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor at 1 uM
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 610.84, ALogP 7.83, HBA 4, HBD 1, PSA 65.12, QED 0.24
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)CC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: CSRZZCNRHSUYEM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 629.73, ALogP 7.21, HBA 7, HBD 1, PSA 80.64, QED 0.16
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccccc3Br)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: KQDKUSKQCXTUFY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 589.49, ALogP 3.48, HBA 6, HBD 3, PSA 138.09, QED 0.3
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(Br)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: JXPVTNZQUAWEBP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 589.49, ALogP 3.48, HBA 6, HBD 3, PSA 138.09, QED 0.3
Compound (SMILES): O=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2cccc(Cl)c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1
InChIKey: IMQBTGWOTKESLU-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Activity at human motilin receptor transfected in HEK293 cells assessed as inhibition of motilin-induced intracellular calcium mobilization
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 709.52, ALogP 8.56, HBA 4, HBD 0, PSA 53.09, QED 0.19
Compound (SMILES): O=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2cccc(Cl)c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCCC2)c1
InChIKey: YWSRNMSVJIDYNV-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Activity at human motilin receptor transfected in HEK293 cells assessed as inhibition of motilin-induced intracellular calcium mobilization
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 723.54, ALogP 8.95, HBA 4, HBD 0, PSA 53.09, QED 0.19
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(-c3ccccc3)c2)n1
InChIKey: WRRMPYACQDSPSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity against mGluR5 expressed in CHO cells assessed as inhibition of agonist-induced phosphoinositide hydrolysis
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 288.35, ALogP 4.31, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCCCC12CCC(=O)C(c3ccccc3)=C1c1ccc(O)cc1C2
InChIKey: JTOVSRDMFFEVOJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 332.44, ALogP 5.4, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NC(Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)c2nc3ccccc3[nH]2)cc1
InChIKey: LHNRAAYRUDNQKX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 535.61, ALogP 2.59, HBA 7, HBD 3, PSA 161.88, QED 0.33
Compound (SMILES): CC(C)NC(=O)NCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: VWDTWVISHQXUJG-JOCHJYFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 564.52, ALogP 2.32, HBA 6, HBD 4, PSA 132.69, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@H]1CCOC1O
InChIKey: DFTOOBKXSNAAPW-ADTLFGHVSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcein kidney m calpain
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 351.47, ALogP 1.61, HBA 4, HBD 4, PSA 82.62, QED 0.58
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn4nc(Cl)ccc4n3)CC2)cc1
InChIKey: KLWCGZRXATXKMS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.81, ALogP 2.84, HBA 5, HBD 0, PSA 36.67, QED 0.73
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: VQPXDLUPXBLILC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 5.78, HBA 4, HBD 1, PSA 76.22, QED 0.58
Compound (SMILES): Cc1cc(CCCC(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: ZSPIRWTWXYOJOE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.51, ALogP 6.17, HBA 4, HBD 1, PSA 76.22, QED 0.51
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNCc2ccccc2F)CC1
InChIKey: CKRLLVWUKJKYBX-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 587.53, ALogP 3.54, HBA 6, HBD 3, PSA 103.59, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(-c4ccccc4)c3n2)CC1
InChIKey: LNEZIIGVFFLLQU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 412.54, ALogP 4.64, HBA 5, HBD 0, PSA 33.01, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(NCC(=O)Nc4ccc(F)c(C(F)(F)F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: LYRXVDROYYSQFE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 564.63, ALogP 6.85, HBA 4, HBD 2, PSA 68.16, QED 0.31
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cc(Cl)ccc3Cl)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: DZYRAPRZUDJMTO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 579.49, ALogP 4.02, HBA 6, HBD 3, PSA 138.09, QED 0.3
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccc(F)c(F)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: VRFWMWDKZZMHGY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 546.58, ALogP 2.99, HBA 6, HBD 3, PSA 138.09, QED 0.33