lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)c2ccco2)CC1
InChIKey: NOTCJXSLXLGFJI-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 573.48, ALogP 2.64, HBA 7, HBD 3, PSA 133.8, QED 0.34
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)nc2)s1
InChIKey: QPXMQCGKRVCMDA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.42, ALogP 2.99, HBA 6, HBD 1, PSA 73.34, QED 0.84
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Sc2ccc(OC(C)C)cc2)s1
InChIKey: QITHKHDNMMBPIG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 360.5, ALogP 3.96, HBA 5, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc1cccnc1
InChIKey: NTMHCRKKNMVCAH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 376.89, ALogP 4.33, HBA 6, HBD 2, PSA 80.9, QED 0.63
Compound (SMILES): COC(=O)C[C@@H]1CC(c2ccc(O)cc2)=NO1
InChIKey: AIXMJTYHQHQJLU-JTQLQIEISA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 235.24, ALogP 1.45, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CCOP(=O)(CCNC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)OCC
InChIKey: TWRLILMHDLIRME-RIYZIHGNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.46, ALogP 3.72, HBA 8, HBD 2, PSA 103.32, QED 0.22
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC(=O)OCCC#N)ccc3N2)c(O)c2cccnc21
InChIKey: SHZGGQLSBNQZLM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 603.64, ALogP 2.01, HBA 12, HBD 4, PSA 221.94, QED 0.26
Compound (SMILES): CC(c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: SAGXSWWCECPDLO-TZHIXCAUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 666.34, ALogP 6.73, HBA 4, HBD 2, PSA 103.94, QED 0.16
Compound (SMILES): O=C(c1cccs1)N1CCc2cccc(OCCCN3CCCCC3)c2C1
InChIKey: XTSJMFUKAJUCAS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 384.55, ALogP 4.2, HBA 4, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): c1cc2c(c(OCCCN3CCCCC3)c1)CCCN2
InChIKey: NNYWUROLSZBCQU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 274.41, ALogP 3.3, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): CCN1CCCc2c(OCCCN3CCCCC3)cccc21
InChIKey: BYJGBBWQIOQRQC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 302.46, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1cccc(O)c1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: KQVVXUOZIWLORH-IKYOIFQTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 686.88, ALogP 4.9, HBA 7, HBD 5, PSA 162.06, QED 0.08
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(O)cc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: YAOSIGBNGZRGFR-IKYOIFQTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 686.88, ALogP 4.9, HBA 7, HBD 5, PSA 162.06, QED 0.08
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FFYUPIXBYQYESZ-NWWLCHBLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 731.87, ALogP 4.81, HBA 9, HBD 5, PSA 205.2, QED 0.04
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(O)c([N+](=O)[O-])c1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: ILRBKIMZTBAVNG-NWWLCHBLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 731.87, ALogP 4.81, HBA 9, HBD 5, PSA 205.2, QED 0.04
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NN4CCCCC4)ccc3N2)c(O)c2cccnc21
InChIKey: PGXWPATVBAGDNX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 589.7, ALogP 2.36, HBA 10, HBD 4, PSA 175.09, QED 0.31
Compound (SMILES): COC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: OLMPAYQFDVALIH-CYBMUJFWSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.44, ALogP 3.82, HBA 6, HBD 1, PSA 69.68, QED 0.82
Compound (SMILES): CC(=O)NC(C)C#Cc1ccc(Oc2ccc(OC(C)C)cc2)cc1
InChIKey: KQDZHDLHJAFDCZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of full length recombinant C-terminal His-tagged human ACC2 expressed in baculovirus infected sf9 cells using acetyl-CoA as substrate after 90 mins by ATP consumption assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.42, ALogP 4.14, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)c2cccnc21
InChIKey: GEATWBBNAXBKPV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.58, ALogP 2.08, HBA 9, HBD 3, PSA 159.82, QED 0.46
Compound (SMILES): CCCCc1noc(-c2cc3c(CCN(C)C)cccc3[nH]2)n1
InChIKey: ZMJVKJPOQYGTDW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.42, ALogP 3.66, HBA 4, HBD 1, PSA 57.95, QED 0.72
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCC4CCCC4)no3)cc12
InChIKey: CLAITWWHTIONDP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 352.48, ALogP 4.44, HBA 4, HBD 1, PSA 57.95, QED 0.68
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc5ccccc45)c3)cc12
InChIKey: OVRDDZHIRBTAAC-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 408.51, ALogP 5.04, HBA 4, HBD 2, PSA 76.82, QED 0.41
Compound (SMILES): COc1ccc2ccccc2c1C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C)c3c2)c1
InChIKey: XVXQGSUYHLNMTC-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 438.53, ALogP 5.04, HBA 5, HBD 2, PSA 86.05, QED 0.37
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)CC4CCCCC4)c3)cc12
InChIKey: NXCVSEMGRNAQQP-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 364.49, ALogP 4.61, HBA 4, HBD 2, PSA 76.82, QED 0.67
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)c4ccccc4)c3)cc12
InChIKey: AQPXLTYTCOZDFT-HXUWFJFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 344.42, ALogP 4.01, HBA 4, HBD 2, PSA 76.82, QED 0.57
Compound (SMILES): O=C(CNC1(c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: DXZCQJLJSTXNQD-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 574.96, ALogP 7.91, HBA 3, HBD 2, PSA 44.37, QED 0.3
Compound (SMILES): CCOC(=O)CCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: XNBFIYZPJDNHMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 522.49, ALogP 1.72, HBA 11, HBD 3, PSA 175.37, QED 0.35
Compound (SMILES): Nc1nc(Nc2ccc(S(=O)(=O)NC(=O)[C@H](N)CO)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: LNWXGYVVZJDLCP-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.44, ALogP -0.3, HBA 11, HBD 5, PSA 195.32, QED 0.3
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)c2cccs2)CC1
InChIKey: NTIKLNSRMASDHD-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 589.55, ALogP 3.1, HBA 7, HBD 3, PSA 120.66, QED 0.33
Compound (SMILES): CC(Cc1ccc(Cl)cc1)Sc1nsc(Nc2cccnc2)c1C(N)=O
InChIKey: GQFFWPAHFXPYSA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 404.95, ALogP 4.76, HBA 6, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): NC(=O)c1c(SCC2CCCCC2)nsc1Nc1cccnc1
InChIKey: NMUIYMCYQWYFCA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.5, ALogP 4.05, HBA 6, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1N
InChIKey: PFFVLVCIEPYEFP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 299.81, ALogP 2.77, HBA 5, HBD 2, PSA 82, QED 0.85
Compound (SMILES): CC(C)(C)CC(=O)C[C@H]1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: ORCKBTUBOQIGPX-LBPRGKRZSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 293.34, ALogP 3.42, HBA 4, HBD 1, PSA 58.89, QED 0.92
Compound (SMILES): COCCOCCN1C(=O)[C@H](c2ccc(Cl)cc2)N(Cc2ccc(Cl)cc2O)C(=O)c2cc(I)ccc21
InChIKey: ZMHHWPQWCVSKMV-VWLOTQADSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 655.32, ALogP 5.7, HBA 5, HBD 1, PSA 79.31, QED 0.24
Compound (SMILES): CCN1CCc2c(cccc2OCCCN2CCCCC2)C1
InChIKey: LRJKCMXXOTWRRL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 302.46, ALogP 3.32, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): c1cc(OCCCN2CCCCC2)c2c(c1)N(CC1CCCCC1)CCC2
InChIKey: XAQSMXMNEGGOSW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 370.58, ALogP 5.27, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CCN1CCCc2cc(OCCCN3CCCCC3)ccc2C1
InChIKey: BTYIICKAVAGCHM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 316.49, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): c1ccc(CN2CCCc3cc(OCCCN4CCCCC4)ccc3C2)cc1
InChIKey: WLZCWYNNWAEWJK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 378.56, ALogP 4.89, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): CCN1C=Nc2ccc3nc(C#N)sc3c2C1
InChIKey: IGSLQECBWDBSCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 242.31, ALogP 2.66, HBA 5, HBD 0, PSA 52.28, QED 0.77
Compound (SMILES): CC(C)N1C=Nc2ccc3nc(C#N)sc3c2C1
InChIKey: GPEPWMHWABWQIU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 3.05, HBA 5, HBD 0, PSA 52.28, QED 0.79
Compound (SMILES): CCCN1C=Nc2ccc3nc(C#N)sc3c2C1
InChIKey: YLNNITLXZLUACZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.33, ALogP 3.05, HBA 5, HBD 0, PSA 52.28, QED 0.83
Compound (SMILES): CCN(CC)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)CCCC1
InChIKey: NQKOOIJJWDMYSO-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 580.22, ALogP 3.88, HBA 5, HBD 2, PSA 67.92, QED 0.45
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CC4CCCCC4)no3)cc12
InChIKey: WZUNKZSZQKMHQY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 352.48, ALogP 4.44, HBA 4, HBD 1, PSA 57.95, QED 0.71
Compound (SMILES): CC(C)CCc1noc(-c2cc3c(CCN(C)C)cccc3[nH]2)n1
InChIKey: BMANQFPWOFGESP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.44, ALogP 3.91, HBA 4, HBD 1, PSA 57.95, QED 0.71
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cnc5ccccc5c4)c3)cc12
InChIKey: NRBLWRZCVUTONX-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 409.49, ALogP 4.43, HBA 5, HBD 2, PSA 89.71, QED 0.43
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: DWJILNCVVDOHOU-HXUWFJFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.47, ALogP 4.27, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCCC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: LZANKSAKOUCWLW-OAQYLSRUSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 386.5, ALogP 4.66, HBA 4, HBD 2, PSA 76.82, QED 0.43
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(SC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12
InChIKey: VTKDDGLPRHAYLO-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 413.55, ALogP 5.08, HBA 4, HBD 3, PSA 83.38, QED 0.34
Compound (SMILES): CN(C(=O)Nc1c(Cl)cccc1Cl)c1cc(NC2CCOCC2)ncn1
InChIKey: VDMZMNIGPUDBQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.28, ALogP 4.04, HBA 5, HBD 2, PSA 79.38, QED 0.82
Compound (SMILES): O=C(CNC1(c2ccc(-c3cc(F)cc(F)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: NUSNPTQIBDKHCJ-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 542.05, ALogP 6.89, HBA 3, HBD 2, PSA 44.37, QED 0.34
Compound (SMILES): CC(C)Cc1ccc(-c2nc(COc3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: UTXBVDDHKJIOBJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]S1P binding to S1P1 receptor expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 421.5, ALogP 4.03, HBA 6, HBD 1, PSA 88.69, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(Sc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: AUKRLJSUNHCDDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 566.71, ALogP 3.88, HBA 8, HBD 2, PSA 114.95, QED 0.45
Compound (SMILES): NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc1ccccn1
InChIKey: AARWOJHWGOYIRM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 376.89, ALogP 4.33, HBA 6, HBD 2, PSA 80.9, QED 0.63
Compound (SMILES): NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc1ccncc1
InChIKey: SVAHIJWZHJDMBM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.89, ALogP 4.33, HBA 6, HBD 2, PSA 80.9, QED 0.63
Compound (SMILES): NC(=O)c1c(SCc2ccccc2Cl)nsc1Nc1ccncc1
InChIKey: ZAQBXBCUJGIFKY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 376.89, ALogP 4.33, HBA 6, HBD 2, PSA 80.9, QED 0.63
Compound (SMILES): CC(C)(C)CC(=O)C[C@@H]1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: ORCKBTUBOQIGPX-GFCCVEGCSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 293.34, ALogP 3.42, HBA 4, HBD 1, PSA 58.89, QED 0.92
Compound (SMILES): COC(=O)CC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: YJPJJYWLNVODJM-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 253.23, ALogP 1.59, HBA 5, HBD 1, PSA 68.12, QED 0.83
Compound (SMILES): CCN(CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)n2cc3ccccc3c2)CC1)S(C)(=O)=O
InChIKey: CZGXJDGUNUQNIZ-PBBFAOSKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 642.27, ALogP 4.84, HBA 6, HBD 1, PSA 94.96, QED 0.34
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CNCCP(=O)(O)O)C(=O)OC2
InChIKey: WJJABRVZNRHWTM-ONNFQVAWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.35, ALogP 1.64, HBA 6, HBD 4, PSA 125.32, QED 0.23
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC(=O)OCCN)ccc3N2)c(O)c2cccnc21
InChIKey: MJJOUUGMPHHBTP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 593.64, ALogP 1.05, HBA 12, HBD 5, PSA 224.17, QED 0.24
Compound (SMILES): C=CCOc1cc(Cl)ccc1CN1C(=O)c2cc(I)ccc2N(CCOCCOC)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: ROSFDQQEKJVLGC-NDEPHWFRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 695.38, ALogP 6.56, HBA 5, HBD 0, PSA 68.31, QED 0.12
Compound (SMILES): c1cc2c(c(OCCCN3CCCCC3)c1)CCN(CC1CCCCC1)C2
InChIKey: MFWQFYNHTSRESD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 370.58, ALogP 4.88, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2c(cccc2OCCCN2CCCCC2)C1
InChIKey: PPZFZBFYDQVHFG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 414.57, ALogP 3.69, HBA 4, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCc4ccccc4)ccc3N2)c(O)c2cccnc21
InChIKey: MGHVKDXRIBJWRN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 596.69, ALogP 3.16, HBA 9, HBD 4, PSA 171.85, QED 0.23
Compound (SMILES): CC(C)N1CCCc2cc(OCCCN3CCCCC3)ccc2C1
InChIKey: YWXFWUFVVULXNJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 330.52, ALogP 4.1, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): CC(C)NC(=O)N1CCCc2cc(OCCCN3CCCCC3)ccc2C1
InChIKey: ZSWBEXROVVAQGI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 373.54, ALogP 3.81, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): COc1ccc([C@H]2CC(=O)N(c3cccc(N)c3)C2)cc1OC1CCCC1
InChIKey: MBLZDHJUHFQZLN-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.46, ALogP 4.12, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCC4CCCCC4)no3)cc12
InChIKey: GQUAQFCXXCXPMV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.51, ALogP 4.83, HBA 4, HBD 1, PSA 57.95, QED 0.65
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCC(C)(C)C)no3)cc12
InChIKey: FNXCZZBSKCIOJR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.47, ALogP 4.3, HBA 4, HBD 1, PSA 57.95, QED 0.73
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccncc4)c3)cc12
InChIKey: UUZUQAMMGJUOQF-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 3282 nM (pChEMBL 5.480000019073486)
Descriptors: MW 359.43, ALogP 3.28, HBA 5, HBD 2, PSA 89.71, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)CCCc4ccccc4)c3)cc12
InChIKey: KSGOTVTVGWSRAU-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 386.5, ALogP 4.66, HBA 4, HBD 2, PSA 76.82, QED 0.46
Compound (SMILES): CN(C(=O)Nc1c(Cl)cccc1Cl)c1cc(NCCN2CCOCC2)ncn1
InChIKey: HWLSEFZNSVILGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.32, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.74
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3cc(OC)ccc3C)ncn2)cc1
InChIKey: YIMMYSCAFBYDJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 478.6, ALogP 4.93, HBA 7, HBD 2, PSA 91.85, QED 0.4
Compound (SMILES): O=C(CNC1(c2ccc(-c3cc(Cl)ccc3Cl)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: XSMSPJMYCSYEIY-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 574.96, ALogP 7.91, HBA 3, HBD 2, PSA 44.37, QED 0.3
Compound (SMILES): CC(=O)NCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: URONERNFMHQUMD-OAQYLSRUSA-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 521.45, ALogP 1.75, HBA 6, HBD 3, PSA 120.66, QED 0.46
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(N)cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: MCNYWWZQBPAKSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 524.67, ALogP 3.5, HBA 8, HBD 2, PSA 111.87, QED 0.47
Compound (SMILES): NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc1ccncn1
InChIKey: MZLDGXSGVBFEPD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 377.88, ALogP 3.72, HBA 7, HBD 2, PSA 93.79, QED 0.64
Compound (SMILES): CCCCOC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: DZAWJANOIFAQBD-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 277.32, ALogP 2.62, HBA 5, HBD 1, PSA 68.12, QED 0.64
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CN(CCP(=O)(O)O)C(C)=O)C(=O)OC2
InChIKey: CTVDXZNQAVJRHH-VZUCSPMQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 427.39, ALogP 1.89, HBA 6, HBD 3, PSA 133.6, QED 0.33
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CN(C=O)CCP(=O)(O)O)C(=O)OC2
InChIKey: OCFISPPMRUERDI-NYYWCZLTSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 413.36, ALogP 1.5, HBA 6, HBD 3, PSA 133.6, QED 0.24
Compound (SMILES): CC(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: VLOPNYYNACVDTC-KKFPZRRJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 651.33, ALogP 7.14, HBA 3, HBD 1, PSA 77.92, QED 0.21
Compound (SMILES): O=C(c1cccs1)N1CCc2c(cccc2OCCCN2CCCCC2)C1
InChIKey: OQIFAVNEEVCNIP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 384.55, ALogP 4.2, HBA 4, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): c1cc2c(c(OCCCN3CCCCC3)c1)CCNC2
InChIKey: CPIIRFSGNQWTCI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 274.41, ALogP 2.59, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)Nc4ccc(C(N)=O)cc4)ccc3N2)c(O)c2cccnc21
InChIKey: IJYSXOMWRYRKBY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 625.69, ALogP 2.58, HBA 10, HBD 5, PSA 214.94, QED 0.18
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)Nc4cccc(C(=O)O)c4)ccc3N2)c(O)c2cccnc21
InChIKey: XRXJEZBISZPUIA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 626.67, ALogP 3.18, HBA 10, HBD 5, PSA 209.15, QED 0.18
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)N1CCOCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: ZRVQPJBFUVAVQF-VBTAUBHQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 679.88, ALogP 3.81, HBA 7, HBD 4, PSA 154.3, QED 0.13
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)N1CCNCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: NUVLHUJQZOHWFZ-VBTAUBHQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 678.9, ALogP 3.38, HBA 7, HBD 5, PSA 157.1, QED 0.11
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)Nc4ccccc4)ccc3N2)c(O)c2cccnc21
InChIKey: UUFKFSBKALFSCD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 582.66, ALogP 3.48, HBA 9, HBD 4, PSA 171.85, QED 0.24
Compound (SMILES): CS(=O)(=O)N1CCCc2cc(OCCCN3CCCCC3)ccc2C1
InChIKey: KEECVFYIAQVONM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 366.53, ALogP 2.65, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): CCN1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIKey: XCDYOQOTPFDKPW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 316.49, ALogP 3.36, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCC4CC4)no3)cc12
InChIKey: HHKXXMAUJGDUAK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.43, ALogP 3.66, HBA 4, HBD 1, PSA 57.95, QED 0.72
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)c1ccccc1
InChIKey: VRKRFTNPHNNRGS-JOCHJYFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.41, ALogP 4.38, HBA 4, HBD 1, PSA 61.03, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(Nc2cc(N(Cc3ccccc3)C(=O)Nc3ccccc3Cl)ncn2)cc1
InChIKey: XIJMYDQJJGTJAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.03, ALogP 6.96, HBA 5, HBD 2, PSA 73.39, QED 0.26
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: AIGXEZVGFUERRR-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 357.46, ALogP 3.92, HBA 4, HBD 3, PSA 79.62, QED 0.49
Compound (SMILES): CN(C)CCCN(C(=O)Nc1c(Cl)cccc1Cl)c1cc(Nc2ccc(N3CCOCC3)cc2)ncn1
InChIKey: UZDLHYRXAODLDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 544.49, ALogP 5.35, HBA 7, HBD 2, PSA 85.86, QED 0.38
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3cc(O)ccc3C)ncn2)cc1
InChIKey: VNPXFMWIZAHZML-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.57, ALogP 4.62, HBA 7, HBD 3, PSA 102.85, QED 0.4
Compound (SMILES): Cc1ccc(O)cc1NC(=O)N(C)c1cc(Nc2ccc(N3CCOCC3)cc2)ncn1
InChIKey: ZXFJSJXCQCYUGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.5, ALogP 3.74, HBA 7, HBD 3, PSA 102.85, QED 0.56
Compound (SMILES): Nc1nc(Nc2ccc(S(=O)(=O)NC(=O)CCN3CCOCC3)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: NCAQNCOMJJVZLQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 535.53, ALogP 1.1, HBA 11, HBD 3, PSA 161.54, QED 0.38
Compound (SMILES): Nc1nc(Nc2ccc(S(=O)(=O)NC(=O)CCC(=O)O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: KGHKTEALHPGTKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 494.44, ALogP 1.24, HBA 10, HBD 4, PSA 186.37, QED 0.35
Compound (SMILES): COCC(=O)NCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: UZIGAJAPNOUWNH-OAQYLSRUSA-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 551.48, ALogP 1.38, HBA 7, HBD 3, PSA 129.89, QED 0.38
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2C)CC1
InChIKey: MBQXWTBSEOBPNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 523.68, ALogP 4.23, HBA 7, HBD 1, PSA 85.85, QED 0.52
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)cc(C(F)(F)F)c2)CC1
InChIKey: LYNUPGSZUIJXNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 19240 nM (pChEMBL 4.71999979019165)
Descriptors: MW 577.65, ALogP 4.94, HBA 7, HBD 1, PSA 85.85, QED 0.45
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CN(CCP(=O)(O)O)S(C)(=O)=O)C(=O)OC2
InChIKey: KTGJSHBTTVFYHP-VZUCSPMQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.45, ALogP 1.31, HBA 7, HBD 3, PSA 150.67, QED 0.28
Compound (SMILES): Cc1ccc2ccc(C(Nc3ccccc3)c3ccccc3)c(O)c2n1
InChIKey: WEENRMPCSWFMTE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 340.43, ALogP 5.45, HBA 3, HBD 2, PSA 45.15, QED 0.52
Compound (SMILES): CCN1CCc2cc(OCCCN3CCCCC3)ccc2C1
InChIKey: MNJNFDJVJGTFLE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 302.46, ALogP 3.32, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CCN(CC1CCCCC1)C2
InChIKey: GGEPZPNNSAXBCJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 370.58, ALogP 4.88, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCO)ccc3N2)c(O)c2cccnc21
InChIKey: UIFHQRLLFNLGKS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 550.62, ALogP 0.95, HBA 10, HBD 5, PSA 192.08, QED 0.26
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CCN(CC1CCCCC1)CC2
InChIKey: HJFBPLBJEWOADA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 384.61, ALogP 4.92, HBA 3, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NN4CCCC4)ccc3N2)c(O)c2cccnc21
InChIKey: SOCQXUAWQPQSGU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 575.67, ALogP 1.97, HBA 10, HBD 4, PSA 175.09, QED 0.31
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)CC1CCCCC1
InChIKey: VUHRELZASYVOIK-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 361.49, ALogP 4.97, HBA 4, HBD 1, PSA 61.03, QED 0.67
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12
InChIKey: YWTBGJGMTBHQTM-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of myristoylated wild type AKT1 expressed in HEK293T cells by in vitro immunoprecipitation kinase assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 397.48, ALogP 4.36, HBA 4, HBD 3, PSA 92.61, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(Nc2cc(N(Cc3ccc(N(C)C)cc3)C(=O)Nc3ccccc3Cl)ncn2)cc1
InChIKey: WSFDOKWKPQCETA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.1, ALogP 7.02, HBA 6, HBD 2, PSA 76.63, QED 0.22
Compound (SMILES): CCN(CC)c1ccc(Nc2cc(N(CCCN(C)C)C(=O)Nc3ccccc3Cl)ncn2)cc1
InChIKey: ORAQWAJMSDOOPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 496.06, ALogP 5.71, HBA 6, HBD 2, PSA 76.63, QED 0.35
Compound (SMILES): CN1CCN(N(C(=O)Nc2c(Cl)cccc2Cl)c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)CC1
InChIKey: LKOKONRNTNNDDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 557.49, ALogP 4.56, HBA 8, HBD 2, PSA 89.1, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)n1
InChIKey: ZDHWEWXQIOKUAV-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 = 18680 nM (pChEMBL 4.730000019073486)
Descriptors: MW 280.25, ALogP 3.66, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C1C=C2c3ccc(O)cc3CC2(Cc2ccccc2)CC1
InChIKey: FLKSTEUOWNNODQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 290.36, ALogP 3.92, HBA 2, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CC1=C2c3ccc(O)cc3CC2(C)CCC1=O
InChIKey: GGVJORATKHOAJL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 228.29, ALogP 3.09, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): c1ccc2c(C[C@@H](COc3cncc(-c4cc5ccncc5s4)c3)Nc3cc4ccncc4s3)c[nH]c2c1
InChIKey: OCJJVTCFFYIWCQ-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 533.68, ALogP 7.55, HBA 7, HBD 2, PSA 75.72, QED 0.21
Compound (SMILES): C[C@H](Nc1nccc(N(C(=O)Nc2ccccc2Cl)c2ccc(F)cc2)n1)C(C)(C)O
InChIKey: IMVYTDSIYAAPON-AWEZNQCLSA-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 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 443.91, ALogP 5.21, HBA 5, HBD 3, PSA 90.38, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)N(c1ccc(F)cc1)c1ccnc(N[C@@H](C)C(C)(C)O)n1
InChIKey: SXWWCGAEMNLHEL-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 = 176 nM (pChEMBL 6.75)
Descriptors: MW 423.49, ALogP 4.87, HBA 5, HBD 3, PSA 90.38, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C[C@H](NC(=O)C3CCCCC3)C2=O)CC1
InChIKey: CTVBRXVCIHSNGN-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 456.59, ALogP 2.03, HBA 6, HBD 1, PSA 82.19, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C[C@H](NC(=O)c3ccccc3)C2=O)CC1
InChIKey: KHLVSEYSAPQFEE-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.54, ALogP 1.76, HBA 6, HBD 1, PSA 82.19, QED 0.62
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4nc(Cl)ccc4n3)CC2)cc1
InChIKey: AGMWTWZTMQSDHF-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 362.26, ALogP 3.36, HBA 5, HBD 0, PSA 36.67, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(Br)c3n2)CC1
InChIKey: BSDZATNMASVMIK-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 = 0.99 nM (pChEMBL 9)
Descriptors: MW 415.33, ALogP 3.74, HBA 5, HBD 0, PSA 33.01, QED 0.65
Compound (SMILES): CCCOc1ccc(-c2nnc(-c3ccc(CCC(=O)O)cc3C)s2)cc1C#N
InChIKey: RRICPYYEZJNQFC-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 407.5, ALogP 4.86, HBA 6, HBD 1, PSA 96.1, QED 0.57
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: DMNSJJVVSLJRLK-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 407.5, ALogP 4.86, HBA 6, HBD 1, PSA 96.1, QED 0.6
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: MYXSLNKSJWBHRW-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 391.43, ALogP 4.39, HBA 6, HBD 1, PSA 109.24, QED 0.64