lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccc(C)cc4)oc3C)ccc21
InChIKey: PVTZPAMEGKOLDH-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 419.52, ALogP 5.72, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CNC(=O)OC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: VUDMLJPTMCGJLN-QCKZDCLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 457.93, ALogP 4.83, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XYSQOIIXIWJRBF-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 441.93, ALogP 4.61, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: GGDIRYKGQAHGGN-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 479.55, ALogP 5.07, HBA 5, HBD 2, PSA 105.84, QED 0.35
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(C)ccc6[nH]5)cc4)cc3)nc2c1
InChIKey: RGLPEAJVAHAYCE-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.55, ALogP 7.03, HBA 3, HBD 4, PSA 98.49, QED 0.22
Compound (SMILES): Cc1cccc2[nH]c(-c3ccc(NC(=O)Nc4ccc(-c5nc6c(C)cccc6[nH]5)cc4)cc3)nc12
InChIKey: GUPAKGIXYBVRRX-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.55, ALogP 7.03, HBA 3, HBD 4, PSA 98.49, QED 0.22
Compound (SMILES): O=S(=O)(CCCN1CCC(Cc2c[nH]cn2)CC1)c1ccccc1
InChIKey: ZJMXRCKEOJNSHX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.48, ALogP 2.53, HBA 4, HBD 1, PSA 66.06, QED 0.84
Compound (SMILES): Oc1cc(-c2[nH]c(-c3ccccc3)nc2-c2ccccc2)ccc1Cl
InChIKey: NXUJOLZEKJPLBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 346.82, ALogP 5.77, HBA 2, HBD 2, PSA 48.91, QED 0.49
Compound (SMILES): NC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XOKJAUGNWNNLFZ-NXHRWCDGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.92, ALogP 4.15, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: DHXZXBJVCDLRSD-QCKZDCLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.93, ALogP 4.83, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(CC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: DQEKFFJWMAJQJV-AREMUKBSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 491.57, ALogP 4.91, HBA 5, HBD 2, PSA 113.68, QED 0.32
Compound (SMILES): Cc1[nH]cnc1/C=C/CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
InChIKey: MBNKUMIZUGCXRO-RJZIKQFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 457.58, ALogP 3, HBA 4, HBD 3, PSA 104.11, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: KVHNWDQUSYRFAW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.81, ALogP 3.55, HBA 2, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): O=C(CN1CCC(Cc2c[nH]cn2)CC1)Nc1ccc(Cl)cc1
InChIKey: PKTZPVHKOIGPNJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 332.83, ALogP 2.96, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): Oc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccnc2)ccc1Cl
InChIKey: BQWQZFAQECHLIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 347.81, ALogP 5.16, HBA 3, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): Oc1cc(-c2[nH]c(-c3ccccc3)nc2-c2ccncn2)ccc1Cl
InChIKey: NPGMXUVYVDMIQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 348.79, ALogP 4.56, HBA 4, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Nc3nccc(-c4cc5ccccc5s4)n3)cc2)CC1
InChIKey: ALNKZWZEELZRCE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.6, ALogP 5.27, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): NS(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PRFCHELTNFACBC-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.96, ALogP 3.77, HBA 4, HBD 1, PSA 94.3, QED 0.73
Compound (SMILES): Nc1ncc(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)s1
InChIKey: WMTBWCPNTNBRRH-JTHBVZDNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.63, ALogP 2.92, HBA 6, HBD 3, PSA 114.34, QED 0.41
Compound (SMILES): Nc1ncc(/C=C/CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)s1
InChIKey: GVMWUBLKSRGEMD-VYIQKETKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.62, ALogP 3.01, HBA 6, HBD 3, PSA 114.34, QED 0.46
Compound (SMILES): Cc1cccc2[nH]c(-c3ccc(NC(=O)Nc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc12
InChIKey: ZSOLMBHGDASGLC-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.53, ALogP 6.73, HBA 3, HBD 4, PSA 98.49, QED 0.24
Compound (SMILES): CO[C@]1(C#CC(O)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CN2CCC1CC2
InChIKey: LTTDHGFPRZVXKM-JOCHJYFZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 483.45, ALogP 5.07, HBA 3, HBD 1, PSA 32.7, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: UOHFMQFSCZMRFX-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.01, ALogP 4.37, HBA 4, HBD 0, PSA 71.52, QED 0.6
Compound (SMILES): Cc1[nH]cnc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
InChIKey: WBGJXCKLTHZTRF-JTHBVZDNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 431.54, ALogP 2.48, HBA 4, HBD 3, PSA 104.11, QED 0.53
Compound (SMILES): O=C(CC(=O)N1CCC(Cc2c[nH]cn2)CC1)Nc1cccc(Cl)c1
InChIKey: FEFALLOOHWPKHT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.85, ALogP 2.87, HBA 3, HBD 2, PSA 78.09, QED 0.8
Compound (SMILES): Oc1cc(-c2[nH]c(-c3ccco3)nc2-c2ccncc2)ccc1Cl
InChIKey: AIHXMCSSAUGRNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition bRaf kinase activity
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 337.77, ALogP 4.76, HBA 4, HBD 2, PSA 74.94, QED 0.56
Compound (SMILES): Oc1cc(-c2[nH]cnc2-c2ccncc2)ccc1Cl
InChIKey: ZMJGBZMGACHTLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition bRaf kinase activity
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 271.71, ALogP 3.5, HBA 3, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): N#Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cn2)c1NC1CC2CCC1C2
InChIKey: QLPWKFGKRINDFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 426.42, ALogP 2.41, HBA 7, HBD 2, PSA 126.69, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(C(=O)O)C1CC1
InChIKey: OOLVQJBWJFELGB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.51, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.53
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC/C=C/c1cnc(N)s1
InChIKey: OBZQZGXCQBPTBO-VMPITWQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 473.58, ALogP 1.97, HBA 8, HBD 3, PSA 136.18, QED 0.43
Compound (SMILES): Cc1nc(N)sc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: ZRXFZCQSBYSHSY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 461.57, ALogP 1.76, HBA 8, HBD 3, PSA 136.18, QED 0.47
Compound (SMILES): NCc1ccc(-c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UOHHVCYLYIQXFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition bRaf kinase activity
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.85, ALogP 4.62, HBA 4, HBD 3, PSA 87.82, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br
InChIKey: BBOYYEGPOQLVGQ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 422.28, ALogP 5.25, HBA 3, HBD 2, PSA 67.01, QED 0.47
Compound (SMILES): CC[C@@H](C(=O)O)[C@H]1CCc2cc(OCCc3nc(-c4ccc(C)cc4)oc3C)ccc21
InChIKey: PVTZPAMEGKOLDH-FYYLOGMGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.52, ALogP 5.72, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CC[C@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccc(C)cc4)oc3C)ccc21
InChIKey: PVTZPAMEGKOLDH-GMAHTHKFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 419.52, ALogP 5.72, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CN(C)CC/N=C1\C=C(O)c2[nH]c(-c3ccccc3)nc2C1=O
InChIKey: AUBHRFHBTWGISU-LDADJPATSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory activity against recombinant CDC25C
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 310.36, ALogP 2.17, HBA 5, HBD 2, PSA 81.58, QED 0.91
Compound (SMILES): CN(C)CC/N=C1\C=C(O)c2cn(-c3ccccc3)nc2C1=O
InChIKey: WYBNOGSTAIADML-NBVRZTHBSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory activity against recombinant CDC25C
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 310.36, ALogP 1.97, HBA 6, HBD 1, PSA 70.72, QED 0.94
Compound (SMILES): CN(C)CC/N=C1\C=C(O)c2nc(-c3ccccc3)oc2C1=O
InChIKey: WKTCNLIXKZVKGR-LDADJPATSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory activity against recombinant CDC25C
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 311.34, ALogP 2.44, HBA 6, HBD 1, PSA 78.93, QED 0.94
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: BNRCMKYOGYXWND-SMQSCJQKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 526.03, ALogP 5.35, HBA 5, HBD 0, PSA 81.17, QED 0.43
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: LTXDSDHSYJQXHG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.45, ALogP 2.48, HBA 5, HBD 2, PSA 87.32, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br
InChIKey: BJESSVVDHVPIML-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 458.34, ALogP 4.8, HBA 4, HBD 2, PSA 84.08, QED 0.45
Compound (SMILES): CC(C)(CN)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1
InChIKey: YRHGMGAVJILIGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition bRaf kinase activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 342.83, ALogP 3.73, HBA 4, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): CC(C)[C@H](C(=O)NC(=S)NC(=O)NC(C)(C)C)c1ccc(Cl)cc1
InChIKey: OTSANFJHXGECNR-ZDUSSCGKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 369.92, ALogP 3.58, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)NC1CCCCC1
InChIKey: NBIJVGRCJJYORZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 318.47, ALogP 2.5, HBA 3, HBD 2, PSA 61.02, QED 0.85
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)NCc1ccc(Cl)cc1
InChIKey: XHKLKXCBIQTLMR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 360.89, ALogP 3.02, HBA 3, HBD 2, PSA 61.02, QED 0.8
Compound (SMILES): CO[C@]1(C#CC(O)C2c3ccccc3C=Cc3ccccc32)CN2CCC1CC2
InChIKey: MFJMNDSAKGEJIM-JUERFOTFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 385.51, ALogP 3.78, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): CN(C)CCCNC(=O)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1
InChIKey: JKGOUELCADFHSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition bRaf kinase activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.88, ALogP 3.18, HBA 5, HBD 3, PSA 94.14, QED 0.53
Compound (SMILES): CC(C)(CNS(C)(=O)=O)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1
InChIKey: CMKGLLDJHXJPIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition bRaf kinase activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.92, ALogP 3.32, HBA 5, HBD 3, PSA 107.97, QED 0.57
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccccc5Cl)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: LZJYHGFREOFXEY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.96, ALogP 3.93, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: KUJVZIZZBPNWDC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 493.96, ALogP 3.93, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(/C=C/c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: NNCMZAJUJIFSSX-OYGPHJITSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.57, ALogP 5.66, HBA 4, HBD 2, PSA 96.61, QED 0.34
Compound (SMILES): Cc1c(COc2ccc(-c3ccc(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)O)cc3)cc2)oc2ccccc12
InChIKey: CNVJYZPKUZXAML-MUUNZHRXSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 541.63, ALogP 5.96, HBA 5, HBD 2, PSA 105.84, QED 0.23
Compound (SMILES): CC[C@@H](C(=O)O)[C@H]1CCc2cc(OCCc3nc(-c4ccc(Cl)c(Cl)c4)oc3C)ccc21
InChIKey: SJYFDJBDUNUHJQ-UYAOXDASSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 474.38, ALogP 6.72, HBA 4, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): Cc1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIKey: LHOWPDRNDVSXJJ-ZEQKJWHPSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.57, ALogP 3.55, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccncc1)CC2
InChIKey: HWBKBKKWKOQEOX-ZJSXRUAMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 406.53, ALogP 2.64, HBA 5, HBD 2, PSA 68.7, QED 0.82
Compound (SMILES): O=C(CCCN1CCC(Cc2c[nH]cn2)CC1)Nc1ccc(Cl)cc1
InChIKey: RQEBRRGWINRLJB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 360.89, ALogP 3.74, HBA 3, HBD 2, PSA 61.02, QED 0.79
Compound (SMILES): Oc1cc(-c2[nH]c(-c3cccnc3)nc2-c2ccncc2)ccc1Cl
InChIKey: AMZKSFNYIWXGDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition bRaf kinase activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 348.79, ALogP 4.56, HBA 4, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccc[nH]c-3n2)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: GMPQFVBVADDFRC-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.49, ALogP 5.76, HBA 4, HBD 4, PSA 111.38, QED 0.28
Compound (SMILES): C[C@]1(O)CCCC[C@H]1N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: MZTTUCULHGPKLC-MJGOQNOKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.47, ALogP 2.11, HBA 4, HBD 2, PSA 55.81, QED 0.86
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)C1CCCCC1)CC2
InChIKey: WZYBDXSZBDDICM-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 411.59, ALogP 3.67, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): O=C(O)Cc1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: UYGQOZASASBCSP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 361.43, ALogP 4.73, HBA 5, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCCC1
InChIKey: GZFMMFGWWBYZDS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.51, ALogP 5.34, HBA 5, HBD 1, PSA 58.12, QED 0.5
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1
InChIKey: OFTOYMCRCCAFGE-MIRVZWSXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 504.02, ALogP 4.51, HBA 4, HBD 0, PSA 71.52, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](O)CC1
InChIKey: RCTIQFHQOVGEJY-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)c3csc(C(=O)O)c3C(=O)O)c(F)c2)c1
InChIKey: VVULBFYHKBZWEH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against recombinant human DHODH
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.4, ALogP 4.21, HBA 5, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): CCOc1cccc(-c2cc(F)c(NC(=O)c3cocc3C(=O)O)c(F)c2)c1
InChIKey: IWGJGUHGJBCCPB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against recombinant human DHODH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.34, ALogP 4.57, HBA 4, HBD 2, PSA 88.77, QED 0.65
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)Cc1ccccc1)CC2
InChIKey: MJUDHIUAVFIGPW-ZEQKJWHPSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 419.57, ALogP 3.33, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): NCCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: SFJIDFPJXATQEW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.48, ALogP 3.79, HBA 6, HBD 3, PSA 92.93, QED 0.47
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: YIMMYYIRSBUOIA-LADGPHEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.57, ALogP 2.61, HBA 4, HBD 3, PSA 104.11, QED 0.44
Compound (SMILES): NC(=O)O[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GDPUOZARESERMH-DHFPXDALSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 429.87, ALogP 4.33, HBA 4, HBD 1, PSA 86.46, QED 0.78
Compound (SMILES): N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PPTRQEYYBDSZBD-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.86, ALogP 4.19, HBA 3, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)c3cocc3C(=O)O)c(F)c2)c1
InChIKey: NMZKMXURRGQBPG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against recombinant human DHODH
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 355.32, ALogP 4.04, HBA 4, HBD 2, PSA 88.77, QED 0.72
Compound (SMILES): CC[C@@H](C(=O)O)[C@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: XQWUEDSGGNBHSG-IFMALSPDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCOCC1
InChIKey: HZSOBUKTIZWFRG-MEQWQQMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 440.91, ALogP 0.25, HBA 10, HBD 3, PSA 125.63, QED 0.57
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: RNMMGHXJZWZLKG-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 412.9, ALogP 0.92, HBA 9, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): COc1ccc(CNc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br
InChIKey: XWLMQSXLNOKAKN-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 408.3, ALogP 5.61, HBA 3, HBD 2, PSA 49.94, QED 0.45
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br
InChIKey: ZSHDPWHIQHBOSM-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 436.31, ALogP 5.18, HBA 3, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): COC1(C#CC(O)(c2ccccn2)C2CCC2)CN2CCC1CC2
InChIKey: URXQXNPRSDVQNH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.44, ALogP 2.18, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): CC[C@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: XQWUEDSGGNBHSG-UNMCSNQZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: VJMSHFDGTPCLQR-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.93, ALogP 1.31, HBA 9, HBD 4, PSA 125.19, QED 0.53
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: WIBUMPUGGITLPV-GLRZTSSQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.96, ALogP 3.78, HBA 4, HBD 1, PSA 80.31, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br
InChIKey: JMGLWPJREYTEQH-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 437.3, ALogP 5.65, HBA 3, HBD 3, PSA 79.04, QED 0.39
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCCc1cnc(N)s1
InChIKey: ZIXQCORQLAYMBC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 475.6, ALogP 1.89, HBA 8, HBD 3, PSA 136.18, QED 0.38
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2ccccn2)CN2CCC1CC2
InChIKey: LLHFDYRCKMNGML-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2cccnc2)CN2CCC1CC2
InChIKey: ZGBSEJYQXDWFRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): CC[C@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccc(Cl)c(Cl)c4)oc3C)ccc21
InChIKey: SJYFDJBDUNUHJQ-ICSRJNTNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 474.38, ALogP 6.72, HBA 4, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): O=C(CCCc1ccccc1)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: WPWYNFJSZFFZJJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 311.43, ALogP 3.21, HBA 2, HBD 1, PSA 48.99, QED 0.89
Compound (SMILES): Clc1ccc(CCCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: QVDDYWBQAKTMIO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 331.89, ALogP 4.34, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CCCCCCCN1CCC(Cc2c[nH]cn2)CC1
InChIKey: PKTDABXMBJERIM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 263.43, ALogP 3.63, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): Cc1cc2nc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(C)c(C)cc6[nH]5)cc4)cc3)[nH]c2cc1C
InChIKey: HCGJPCCNPPBVAZ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 500.61, ALogP 7.65, HBA 3, HBD 4, PSA 98.49, QED 0.2
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccc[nH]c-3n2)cc1)Nc1ccc(-c2nc3ccc[nH]c-3n2)cc1
InChIKey: MIUSTICZLRNBPA-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.47, ALogP 5.11, HBA 5, HBD 4, PSA 124.27, QED 0.3
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc5c(c4)OCC5)oc3C)ccc21
InChIKey: LKYMFRWHOPVHEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.53, ALogP 5.35, HBA 5, HBD 1, PSA 81.79, QED 0.5
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: INMHCULNPFRWOZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 347.4, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C(O)c1cccc(Nc2nccc(-c3cc4ccccc4s3)n2)c1
InChIKey: WAPXUDDGQBUNLI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.4, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): CCCCCCC(=O)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: DERXVGKENHBCKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 277.41, ALogP 3.16, HBA 2, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-GOTSBHOMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(CCCCN1CCC(Cc2c[nH]cn2)CC1)Nc1ccc(Cl)cc1
InChIKey: DGEZXTDOLYKSSY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.92, ALogP 4.13, HBA 3, HBD 2, PSA 61.02, QED 0.68
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cc5ccccc5s4)oc3C)ccc21
InChIKey: OUFVUVNMAQYSQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 461.58, ALogP 6.63, HBA 5, HBD 1, PSA 72.56, QED 0.32
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIKey: LNNHUAXCDFXQNM-BBBLOLIVSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human placental AdoHcy hydrolase expressed in Escherichia coli BL21 using AdoHcy as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by DTNB coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.27, ALogP -0.79, HBA 7, HBD 4, PSA 117.42, QED 0.53
Compound (SMILES): C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KTINGOVWVPSKNN-RQRKGEPUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity against tyrosinase
Measurement: IC50 = 54640 nM (pChEMBL 4.260000228881836)
Descriptors: MW 782.97, ALogP 0.95, HBA 14, HBD 8, PSA 217.22, QED 0.18
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)cc1)CC2
InChIKey: WKPQYOAQIHLRRG-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 439.99, ALogP 3.9, HBA 4, HBD 2, PSA 55.81, QED 0.76
Compound (SMILES): CC(C)(C)[C@]1(O)CCCC[C@H]1N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: KDKPFZKAUPTLMB-XXBNENTESA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 385.55, ALogP 3.13, HBA 4, HBD 2, PSA 55.81, QED 0.82
Compound (SMILES): CN(C(=O)CCN1CCC(Cc2c[nH]cn2)CC1)c1ccc(Cl)cc1
InChIKey: HPRMPADQJLLGBH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 360.89, ALogP 3.37, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1cccc(Cl)c1
InChIKey: CGHGXIYPAJLYNP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 346.86, ALogP 3.35, HBA 3, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: RKTINGRJURYERF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition bRaf kinase activity
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 295.36, ALogP 4.58, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CC(C)[C@]1(O)CCCC[C@H]1N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: KPIJYGLUQUEOCQ-DENIHFKCSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 371.52, ALogP 2.74, HBA 4, HBD 2, PSA 55.81, QED 0.86
Compound (SMILES): O=C1NCN(c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2
InChIKey: RMOCKQNODIYQGC-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 441.52, ALogP 3.52, HBA 4, HBD 2, PSA 55.81, QED 0.77
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1cccc(F)c1
InChIKey: XYJMAXNKTLJWRH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 330.41, ALogP 2.83, HBA 3, HBD 2, PSA 61.02, QED 0.86
Compound (SMILES): N#Cc1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: KLATZJBFXQDILH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 324.43, ALogP 3, HBA 4, HBD 1, PSA 64.94, QED 0.8
Compound (SMILES): Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl
InChIKey: WXJLXRNWMLWVFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition bRaf kinase activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 347.81, ALogP 5.16, HBA 3, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PYQLLIPYNDWNOP-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 399.89, ALogP 4.44, HBA 3, HBD 1, PSA 60.16, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1nccc(-c2cc3ccccc3s2)n1
InChIKey: HVFINCOLLHDXBT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.4, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IRIUFVPPSHYZRM-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibitory concentration against human Adenosine A3 receptor mediated inhibition of cyclic AMP in transfected CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 560.81, ALogP 1.78, HBA 9, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YVYTUCAAWMEQEO-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 574.83, ALogP 2.17, HBA 9, HBD 4, PSA 125.19, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: DESSEGDLRYOPTJ-VRANXALZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro agonist activity against Opioid receptor delta in mouse vas deferens
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 909.01, ALogP -1.62, HBA 12, HBD 12, PSA 325.3, QED 0.04
Compound (SMILES): O/N=C/c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: MEFYWWMDGPCTLM-LPYMAVHISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 342.44, ALogP 2.94, HBA 5, HBD 2, PSA 73.74, QED 0.33
Compound (SMILES): O=C(CCOc1ccccc1)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: DEDMKHPISJCIHK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 313.4, ALogP 2.66, HBA 3, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CC1
InChIKey: HQRHUXIIIPTLGO-FVUUGDKNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 489.01, ALogP 5.05, HBA 4, HBD 0, PSA 68.28, QED 0.57
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: BCIWPZDEVCOVHV-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 516.94, ALogP 5.41, HBA 4, HBD 0, PSA 68.28, QED 0.5
Compound (SMILES): CC(C)CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NOYXFRCIKJVZSD-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 616.91, ALogP 3.19, HBA 9, HBD 4, PSA 125.19, QED 0.22
Compound (SMILES): c1ccc(CCCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: PGLVEOQDVLLXTG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 297.45, ALogP 3.69, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): COC(=O)c1ccc(OCCC(=O)N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: NIQGMNRACMQUHL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.44, ALogP 2.45, HBA 5, HBD 1, PSA 84.52, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)cc1Br
InChIKey: BTNTVYWSVRKNGF-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 541.41, ALogP 6.51, HBA 4, HBD 3, PSA 96.11, QED 0.23
Compound (SMILES): CO[C@]1(C#C[C@@](O)(c2ccccc2)c2cccnc2)CN2CCC1CC2
InChIKey: ZGBSEJYQXDWFRF-FGZHOGPDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): Cc1c(C(=O)Oc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIKey: CDQWPWXRHWRQEJ-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 507.56, ALogP 5.01, HBA 6, HBD 2, PSA 122.91, QED 0.25