lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(Cc1ccccc1)C(N)=O
InChIKey: DABGQNDZZXUUFS-XJDOXCRVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.53, ALogP 2.68, HBA 4, HBD 2, PSA 101.73, QED 0.68
Compound (SMILES): CCOC(=O)NCc1cccc(-c2ccc(C(=O)N[C@H](C)[C@@H](Cc3cccc(C(=N)N)c3)C(=O)OC)cc2)c1
InChIKey: HWDFQBTYYIFXJG-NIYFSFCBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor Xa
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 530.63, ALogP 4.03, HBA 6, HBD 4, PSA 143.6, QED 0.17
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(CN(C)C)c2)cc1
InChIKey: ZJLGVOCDZQCUOZ-NIYFSFCBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor Xa
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 486.62, ALogP 3.85, HBA 5, HBD 3, PSA 108.51, QED 0.23
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCCc1ccc(N)cc1)N[N+](=O)[O-]
InChIKey: WGYPRUBKNVDSJC-ZDUSSCGKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 323.4, ALogP -0.4, HBA 6, HBD 5, PSA 157.62, QED 0.1
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1
InChIKey: HGMVCCYVQGIANG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 3.79, HBA 7, HBD 3, PSA 82.96, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2CCO
InChIKey: AFGOFEFLRMONQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase (lck64-509)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 346.39, ALogP 3.47, HBA 6, HBD 2, PSA 86.19, QED 0.58
Compound (SMILES): NCCn1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: SEEYJJMTIMDRNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase (lck64-509)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.41, ALogP 3.43, HBA 6, HBD 2, PSA 91.98, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CNOC1
InChIKey: FZLOALBUJDUYTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase (lck64-509)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 373.42, ALogP 3.55, HBA 7, HBD 2, PSA 87.22, QED 0.57
Compound (SMILES): CC(C)N(Cc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2)C(C)C
InChIKey: NHMRNEWBXOBCLY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 4201 nM (pChEMBL 5.380000114440918)
Descriptors: MW 360.89, ALogP 3.73, HBA 4, HBD 0, PSA 41.37, QED 0.83
Compound (SMILES): CCN(CC)Cc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: DXHZIQQVBBPMDE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 9483 nM (pChEMBL 5.019999980926514)
Descriptors: MW 332.84, ALogP 2.95, HBA 4, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C\C=C/C(C)=C/C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-YOQJXIMRSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Inhibition of binding to retinoid A receptor RAR alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)NC(C)(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YWNMWDMPRXDQSP-XGLRFROISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.53, ALogP 2.73, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: BFGLBNDSHKPMMN-WAIKUNEKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 472.55, ALogP 2.89, HBA 5, HBD 4, PSA 148.36, QED 0.21
Compound (SMILES): Cc1nc(C)c(-c2ccnc(N(C)C)n2)s1
InChIKey: OXXITOAERUPUMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 234.33, ALogP 2.28, HBA 5, HBD 0, PSA 41.91, QED 0.8
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccccc3Cl)n2)s1
InChIKey: NMLXMRMDZYTEQB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.82, ALogP 4.61, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): NCc1ccccc1NC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: NELRAXFUVXHFQP-NSHDSACASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 309.37, ALogP -0.24, HBA 6, HBD 5, PSA 157.62, QED 0.14
Compound (SMILES): CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1
InChIKey: IWEYVTFOHKCWJN-ABYGYWHVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Inhibitory activity against Tachykinin receptor 3 in guinea pig cortical membranes labeled with [125 I]-[MePhe7]
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 546.66, ALogP 5.12, HBA 4, HBD 4, PSA 122.55, QED 0.23
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCCc1cccc(N)c1)N[N+](=O)[O-]
InChIKey: JUCBPCYBZJHEEP-ZDUSSCGKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 323.4, ALogP -0.4, HBA 6, HBD 5, PSA 157.62, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HIOKMBIPVXDPOQ-SFTDATJTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 450.54, ALogP 2.82, HBA 4, HBD 4, PSA 126.31, QED 0.42
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCCc1ccccc1N)N[N+](=O)[O-]
InChIKey: UUWMPNWLGHAODZ-LBPRGKRZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 323.4, ALogP -0.4, HBA 6, HBD 5, PSA 157.62, QED 0.1
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=N)N)s2)C(=O)N(C)C2CCCC2)cc1
InChIKey: NOQGDMXLBYPABF-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 476.67, ALogP 3.28, HBA 5, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): CCN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@H]2[C@H]1Cc1ccc(OC)c(O)c13
InChIKey: FMNRIXJRUJNSBN-HCYUJWNOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO radioligand from Opioid receptor mu 1
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 388.51, ALogP 4.19, HBA 3, HBD 2, PSA 48.49, QED 0.69
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: NVKFKYFEFLFZKJ-AGILITTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO radioligand from Opioid receptor mu 1
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 390.48, ALogP 2.91, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1
InChIKey: XNKSRGHGPSHYIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 313.39, ALogP 3.4, HBA 7, HBD 3, PSA 82.96, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCOCC1
InChIKey: BCWVVERKADMJGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase (lck64-509)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.46, ALogP 4.82, HBA 6, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): CCCCCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: XYUNGPDLSILKBR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 317.82, ALogP 3.84, HBA 3, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(C(=N)N)s3)C(=O)N(C)C3CCCC3)ccc2c1
InChIKey: LWKKBNUBVJLVAR-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 514.67, ALogP 3.48, HBA 6, HBD 3, PSA 125.58, QED 0.3
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc(C(N)=O)cc2)cc1
InChIKey: YKHAVNMQBIVOJX-WAIKUNEKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor Xa
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.55, ALogP 2.89, HBA 5, HBD 4, PSA 148.36, QED 0.21
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccccc3)n2)s1
InChIKey: CKJOPHUBYHDSMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 282.37, ALogP 3.96, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3cccc(Cl)c3)n2)s1
InChIKey: CPJICALSLDLRJP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 316.82, ALogP 4.61, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIKey: ZJXPIYMBAUBDDE-UHFFFAOYSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against human neutrophil Receptor.
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.46, ALogP 3.59, HBA 6, HBD 2, PSA 100.99, QED 0.5
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]dGTP
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCc1ccc(N)cc1)N[N+](=O)[O-]
InChIKey: ARDHMGLGQQTAQP-LBPRGKRZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.37, ALogP -0.44, HBA 6, HBD 5, PSA 157.62, QED 0.1
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCc1cccc(N)c1)N[N+](=O)[O-]
InChIKey: HPZGEKFXSFKQQR-LBPRGKRZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 309.37, ALogP -0.44, HBA 6, HBD 5, PSA 157.62, QED 0.1
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCCc1ccncc1)N[N+](=O)[O-]
InChIKey: GMXZJOPNIZHAQE-LBPRGKRZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 309.37, ALogP -0.58, HBA 6, HBD 4, PSA 144.49, QED 0.15
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: OMHXWRGUGZGUGA-XSBVVTFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO radioligand from Opioid receptor mu 1
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 430.55, ALogP 3.69, HBA 4, HBD 3, PSA 68.72, QED 0.59
Compound (SMILES): NCc1ccc(NC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])cc1
InChIKey: MCWPVZBUYYXHAR-NSHDSACASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 309.37, ALogP -0.24, HBA 6, HBD 5, PSA 157.62, QED 0.14
Compound (SMILES): NCc1cccc(NC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])c1
InChIKey: PSBOGDNWXSYPPJ-NSHDSACASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 309.37, ALogP -0.24, HBA 6, HBD 5, PSA 157.62, QED 0.14
Compound (SMILES): Clc1ccc(CN/C(=N\C2CCCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: DOPOFWDDERLSPU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 390.98, ALogP 5.21, HBA 3, HBD 2, PSA 53.07, QED 0.39
Compound (SMILES): c1nc(CCCS/C(=N/C2CCCCC2)NC2CCCCC2)c[nH]1
InChIKey: FCHWOAFFMPDWIQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 348.56, ALogP 4.69, HBA 3, HBD 2, PSA 53.07, QED 0.45
Compound (SMILES): OC1CCCC1
InChIKey: XCIXKGXIYUWCLL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 86.13, ALogP 0.92, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCCCCO
InChIKey: XMBAFFJJGBPLRT-GEVKEYJPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 539.72, ALogP 4.3, HBA 5, HBD 4, PSA 116.76, QED 0.24
Compound (SMILES): CCc1cc(OC)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIKey: SUFAPEAJTKSDGK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity using [3H]LTB4 radioligand binding to leukotriene B4 receptor in human neutrophil binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 348.45, ALogP 3.39, HBA 6, HBD 2, PSA 93.15, QED 0.64
Compound (SMILES): CNc1nccc(-c2sc(C)nc2C)n1
InChIKey: RPXWUUDZINQPTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 220.3, ALogP 2.26, HBA 5, HBD 1, PSA 50.7, QED 0.84
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCCc1ccccn1)N[N+](=O)[O-]
InChIKey: ZEOGTPSUGNOPIO-NSHDSACASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 309.37, ALogP -0.58, HBA 6, HBD 4, PSA 144.49, QED 0.15
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCc1ccncc1)N[N+](=O)[O-]
InChIKey: PFUGHMOMPYSHTF-NSHDSACASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.35, ALogP -0.63, HBA 6, HBD 4, PSA 144.49, QED 0.16
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCc1cccnc1)N[N+](=O)[O-]
InChIKey: YFRGVCGJTQQYQT-NSHDSACASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 295.35, ALogP -0.63, HBA 6, HBD 4, PSA 144.49, QED 0.16
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCc1ccccn1)N[N+](=O)[O-]
InChIKey: OYECHSSBZMLDNG-JTQLQIEISA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 295.35, ALogP -0.63, HBA 6, HBD 4, PSA 144.49, QED 0.16
Compound (SMILES): CCCCCCCCCC(CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: KSYGPXZFNZJXIG-UGXVXRFJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.154 nM (pChEMBL 9.8100004196167)
Descriptors: MW 3652.13
Compound (SMILES): CCCCCC(CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CCCCC(CCCCC)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: JCQBHLJHDDPFTH-NRPPAUEOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.177 nM (pChEMBL 9.75)
Descriptors: MW 3780.3
Compound (SMILES): NC(=O)c1cccc(/C=C/C(=O)c2ccccn2)c1
InChIKey: TZKMLMALVICOQC-BQYQJAHWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The compound was tested for binding affinity of Human Rhinovirus (HRV) 3C Protease.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 252.27, ALogP 2.08, HBA 3, HBD 1, PSA 73.05, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(C(N)=O)c2)cc1
InChIKey: WGXAQIXVNJOMNH-BJMVGYQFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The compound was tested for binding affinity of Human Rhinovirus (HRV) 3C Protease.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 281.31, ALogP 2.69, HBA 3, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): CN(C)c1ccc(C(=O)/C=C/c2cccc(C(N)=O)c2)cc1
InChIKey: LBGYCHWWYVAIGE-IZZDOVSWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The compound was tested for binding affinity of Human Rhinovirus (HRV) 3C Protease.
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.35, ALogP 2.75, HBA 3, HBD 1, PSA 63.4, QED 0.68
Compound (SMILES): c1ccc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc1
InChIKey: YCARBOUWYVAOTL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 313.36, ALogP 4.07, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COC(=O)c1cc2ccc1[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC/C=C(/C)CC[C@H](O)C2
InChIKey: RAOUITVYFWHIKM-OUVXOMCQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.72, ALogP 7.86, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)CCCC(C)C)[C@@H]2CC(=O)O)C(=O)O1
InChIKey: LJWCNBPIYCPRID-KQWZYTKTSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 478.67, ALogP 6.21, HBA 5, HBD 1, PSA 89.9, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)c2ccccn2)cc1
InChIKey: NWPNLNZIVKSWOU-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration inhibiting tubulin polymerization
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 384.41, ALogP 3.11, HBA 6, HBD 1, PSA 94.59, QED 0.66
Compound (SMILES): CCCCCOc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O.[Na+]
InChIKey: DBTJJXJARBMHKJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for receptor binding against [3H]LTB4 radioligand to Leukotriene B4 receptor in human neutrophil binding assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 404.56, ALogP 4.95, HBA 6, HBD 2, PSA 93.15, QED 0.43
Compound (SMILES): CCc1cc(OCCC(C)C)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIKey: ZMNJLAATVYEDKJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for receptor binding against [3H]LTB4 radioligand to Leukotriene B4 receptor in human neutrophil binding assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 404.56, ALogP 4.81, HBA 6, HBD 2, PSA 93.15, QED 0.47
Compound (SMILES): CCc1cc(OCc2ccc(F)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIKey: GILGQXBFWKPFLF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for receptor binding against [3H]LTB4 radioligand to Leukotriene B4 receptor in human neutrophil binding assay
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 442.54, ALogP 5.1, HBA 6, HBD 2, PSA 93.15, QED 0.38
Compound (SMILES): CCc1cc(OC2CCCC2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIKey: UEGUJZWRPOZMQB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for receptor binding against [3H]LTB4 radioligand to Leukotriene B4 receptor in human neutrophil binding assay
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.54, ALogP 4.71, HBA 6, HBD 2, PSA 93.15, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(Cc1ccccc1)C(=O)NCCCCCCCCCO
InChIKey: LWDXMVWKNRMCQS-YCIOTGQKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 567.77, ALogP 5.08, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCCO
InChIKey: AGUIGLQOXXRHOB-QVWWMRLHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human lymphoma IM9 cells labeled with [125 I] Bolton-Hunter substance P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.74, ALogP 4.69, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(Cc1ccccc1)C(=O)NCCCCCCCC(=O)O
InChIKey: JDZSLDFGOUFIOX-RNWYOQHESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 567.73, ALogP 4.78, HBA 5, HBD 4, PSA 133.83, QED 0.22
Compound (SMILES): NCCc1ccc(NC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])cc1
InChIKey: JJADHNQTHMUGOW-LBPRGKRZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 323.4, ALogP -0.2, HBA 6, HBD 5, PSA 157.62, QED 0.13
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)NC(CCC(=O)O)C(=O)O)c1Br
InChIKey: LXVAIRRPWXYFBA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition constant of compound against Lactobacillus casei Dihydrofolate reductase
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 526.34, ALogP 1.21, HBA 9, HBD 5, PSA 199.98, QED 0.27
Compound (SMILES): NCCc1cccc(NC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])c1
InChIKey: XKEXJCQCLMJQEB-LBPRGKRZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 323.4, ALogP -0.2, HBA 6, HBD 5, PSA 157.62, QED 0.13
Compound (SMILES): N/C(=N\CCC[C@H](N)CNc1ccc(N)cc1)N[N+](=O)[O-]
InChIKey: SPVIMUHWAHSATK-JTQLQIEISA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 295.35, ALogP -0.12, HBA 6, HBD 5, PSA 157.62, QED 0.11
Compound (SMILES): CN1CCCC1CCSc1ccc(O)cc1
InChIKey: NVZGJSVPOOILDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43144
Assay: Binding affinity towards Nicotinic acetylcholine receptor by the displacement of [3H]-nicotine from rat cortical membranes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 237.37, ALogP 2.97, HBA 3, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CCOC(=O)/C=C/c1cc(CN2CCN(c3ccccc3C#N)CC2)cc(C(N)=O)c1
InChIKey: RRZDQHWKSOIWSO-BQYQJAHWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.5, ALogP 2.56, HBA 6, HBD 1, PSA 99.66, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C(=O)OCc1ccccc1)P(=O)(O)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: DIAHJPTZNVLVJC-NYVOZVTQSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory constant against thermolysin.
Measurement: Ki = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 563.54, ALogP 2.45, HBA 6, HBD 5, PSA 182.57, QED 0.23
Compound (SMILES): C/C1=C/CC[C@]2(C)[C@@H]([C@H](C)COC(=O)c3ccccc3)CC[C@H]2c2ccc(cc2C(=O)O)C[C@@H](O)CC1
InChIKey: CCYACPCPTKBPAH-BLDKECFUSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 504.67, ALogP 6.8, HBA 4, HBD 2, PSA 83.83, QED 0.35
Compound (SMILES): CCc1cc(OC(C)C)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIKey: XKSIYVSJMFBKAH-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for receptor binding against [3H]LTB4 radioligand to Leukotriene B4 receptor in human neutrophil binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.5, ALogP 4.17, HBA 6, HBD 2, PSA 93.15, QED 0.57
Compound (SMILES): CCOc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O.[Na+]
InChIKey: BKJYIYRSAQYCPV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity using [3H]LTB4 radioligand binding to leukotriene B4 receptor in guinea pig lung membrane binding assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.47, ALogP 3.78, HBA 6, HBD 2, PSA 93.15, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(Cc1ccccc1)C(=O)NCCCCCCCCO
InChIKey: AGUIGLQOXXRHOB-UCGGBYDDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 553.74, ALogP 4.69, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(Cc1ccccc1)C(=O)NCCCCCCCCO
InChIKey: AGUIGLQOXXRHOB-BSXJZHEVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 553.74, ALogP 4.69, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): CC(C)[C@H](OC(=O)N[C@@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1
InChIKey: IWEYVTFOHKCWJN-SVEHJYQDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 546.66, ALogP 5.12, HBA 4, HBD 4, PSA 122.55, QED 0.23
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccnc2)cc1
InChIKey: JZCHSDMDWRLIOG-OPAMFIHVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.51, ALogP 3.18, HBA 5, HBD 3, PSA 118.16, QED 0.29
Compound (SMILES): CC(C)[C@H](OC(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCNC(N)=O)c1ccccc1
InChIKey: ULAOEVZLPBIGAQ-ABYGYWHVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 510.68, ALogP 4.85, HBA 4, HBD 4, PSA 122.55, QED 0.26
Compound (SMILES): CC(C)[C@H](OC(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCCO)c1ccccc1
InChIKey: QNFSXSITVMDGSZ-LITSAYRRSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cells using [125I][MePhe7]-NKB as radioligand
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.67, ALogP 5.56, HBA 4, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
InChIKey: XMOCLSLCDHWDHP-IUODEOHRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): CN1CCC[C@H]1CCSc1ccc(O)cc1
InChIKey: NVZGJSVPOOILDI-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.37, ALogP 2.97, HBA 3, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C(=O)OCCCCCc2ccccc2)C1
InChIKey: WQPYOTZEECMDDI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- Mazindol binding to dopamine transporter of rat striatal membrane.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.96, ALogP 5.33, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: LNLPBDFBYNOLAV-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.42, ALogP 3.53, HBA 5, HBD 5, PSA 101.82, QED 0.39
Compound (SMILES): CCCS/C(=N/C1CCCCC1)NCc1ccc(Cl)cc1
InChIKey: HJNKQAOONGVANV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.92, ALogP 5.26, HBA 2, HBD 1, PSA 24.39, QED 0.59
Compound (SMILES): C/N=C(/NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: HZRLUJOREORDGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 322.87, ALogP 3.5, HBA 3, HBD 2, PSA 53.07, QED 0.49
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccncc2)cc1
InChIKey: GRCGTSQMJBJUHW-OPAMFIHVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 430.51, ALogP 3.18, HBA 5, HBD 3, PSA 118.16, QED 0.29
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)N1CCC(c2c[nH]cn2)CC1
InChIKey: XQWKLOMHNQDDHP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro histamine H3 receptor antagonist activity was determined on guinea pig jejunum
Measurement: Kd = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 334.88, ALogP 3.32, HBA 2, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): CCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)CCc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(=O)O
InChIKey: KXGSXYPEDZCWRF-XJYZGIIYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.169 nM (pChEMBL 9.770000457763672)
Descriptors: MW 3624.03
Compound (SMILES): CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)CCc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O
InChIKey: UEXIQMZDZDNTHZ-UIUAOIANSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.236 nM (pChEMBL 9.630000114440918)
Descriptors: MW 3494.92
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc[n+]2C)cc1
InChIKey: QAILDCHYMLYEOM-VGOFRKELSA-O
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 445.54, ALogP 2.61, HBA 4, HBD 3, PSA 109.15, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccccn2)cc1
InChIKey: GAIPEMIZEAGHFH-IIBYNOLFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 430.51, ALogP 3.18, HBA 5, HBD 3, PSA 118.16, QED 0.29
Compound (SMILES): CC(C)[C@H](OC(=O)N[C@](C)(Cc1ccccc1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1
InChIKey: ZAYADERDILOEBG-ABYGYWHVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Inhibitory activity against cloned human Tachykinin receptor 3 in CHO cells labeled with [125I][MePhe7]-NKB
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 528.67, ALogP 4.99, HBA 4, HBD 4, PSA 122.55, QED 0.24
Compound (SMILES): CC(C)(C)CC#CC1CC1c1c[nH]cn1
InChIKey: XBRILQZFKNUQAJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 202.3, ALogP 2.95, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)OCCCc1c[nH]cn1
InChIKey: PMTLCVMWLUXDOJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 278.74, ALogP 2.78, HBA 3, HBD 1, PSA 54.98, QED 0.65
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc[n+](C)c2)cc1
InChIKey: VDWLLTYWDMMTPR-UZUQRXQVSA-O
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 445.54, ALogP 2.61, HBA 4, HBD 3, PSA 109.15, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc[n+]2[O-])cc1
InChIKey: ZFKAPCBYMXUEHN-IIBYNOLFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 446.51, ALogP 2.42, HBA 5, HBD 3, PSA 132.21, QED 0.16
Compound (SMILES): CC(C)[C@@H](OC(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCCO)c1ccccc1
InChIKey: QNFSXSITVMDGSZ-GGXMVOPNSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cells using [125I][MePhe7]-NKB as radioligand
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 482.67, ALogP 5.56, HBA 4, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): CCS(=O)(=O)Nc1cccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)c1
InChIKey: APHPLOYRLDEZMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 463.6, ALogP 1.78, HBA 6, HBD 1, PSA 93.27, QED 0.44
Compound (SMILES): c1ccc(-c2nccn2-c2ccnc(Nc3ccccn3)n2)cc1
InChIKey: RRRQRRASTZHHRI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 314.35, ALogP 3.47, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): CC(=O)N1CCN(Cc2cc(C)cc(Nc3nccc(-n4ccnc4-c4ccccc4)n3)c2)CC1
InChIKey: DSBLOQJREHHYBA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 467.58, ALogP 4.05, HBA 7, HBD 1, PSA 79.18, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc(C(F)(F)F)c1
InChIKey: HKISSDWCMYSFSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 411.39, ALogP 5.1, HBA 6, HBD 1, PSA 64.86, QED 0.5
Compound (SMILES): Cc1cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc(C(F)(F)F)c1
InChIKey: PSWWUMTWJRPKLC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.39, ALogP 5.4, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): S=C(NCc1ccccc1Cl)N1CCC(c2c[nH]cn2)CC1
InChIKey: OHYLDEJPXXIZRW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro histamine H3 receptor antagonist activity was determined on guinea pig jejunum
Measurement: Kd = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 334.88, ALogP 3.32, HBA 2, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O)C(=O)O
InChIKey: ZOGUIXYJIFUUEB-HWHFHWCESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.135 nM (pChEMBL 9.869999885559082)
Descriptors: MW 3965.49
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O)C(=O)O
InChIKey: NSNHOYJJNJMZBO-RKNXFMMHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.0272 nM (pChEMBL 10.569999694824219)
Descriptors: MW 3979.51
Compound (SMILES): CC(Cl)Cl
InChIKey: SCYULBFZEHDVBN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 98.96, ALogP 1.81, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2c[nH]cn2)cc1
InChIKey: ZUQNNGDCZDYLMV-AUUYWEPGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.49, ALogP 2.51, HBA 5, HBD 4, PSA 133.95, QED 0.25
Compound (SMILES): CC(C)C(OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1
InChIKey: DMJGWNANMMZGIM-QQEWOADOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 497.64, ALogP 6.47, HBA 3, HBD 3, PSA 83.22, QED 0.25
Compound (SMILES): Cc1csc(-c2cc(-c3ccccc3)c3n(c2=O)CCCc2ccncc2-3)n1
InChIKey: NTQIDFIQUNKLIH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha2 subunit expressed in L(tk) cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 385.49, ALogP 4.96, HBA 5, HBD 0, PSA 47.78, QED 0.49
Compound (SMILES): NC(=O)c1cccc(/C=C/C(=O)OCc2ccccc2)c1
InChIKey: JYTRPJPCPNQBEY-MDZDMXLPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 281.31, ALogP 2.54, HBA 3, HBD 1, PSA 69.39, QED 0.68