lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@H](N3CCC(c4ccccn4)CC3)C2)C(=O)N1
InChIKey: FPRCXYVVQHMAFI-BUEREQSYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 583.64, ALogP 4.01, HBA 7, HBD 2, PSA 113.1, QED 0.47
Compound (SMILES): CC(=O)NC(C(=O)N1CCCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: HGKXDQMONGAZJI-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 339.4, ALogP -1.13, HBA 4, HBD 4, PSA 151.11, QED 0.37
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCCc4ccccn4)cn3c(=O)c2c1
InChIKey: HFEYXBVWUNYQMR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.51, ALogP 4.12, HBA 5, HBD 1, PSA 76.36, QED 0.36
Compound (SMILES): O=C(NCCCCc1cccnc1)c1ccc2nc3cc(Cl)ccc3c(=O)n2c1
InChIKey: DKVCJHBRBBPIGM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.87, ALogP 3.65, HBA 5, HBD 1, PSA 76.36, QED 0.39
Compound (SMILES): COc1ccc2c(=O)n3cc(C(=O)NCCCCc4cccnc4)ccc3nc2c1
InChIKey: DGYJMRJVVGLCDV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 402.45, ALogP 3, HBA 6, HBD 1, PSA 85.59, QED 0.38
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Cc4ccccc4)nc3n2)CC1
InChIKey: VVOJUAZROSTQRF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 564.52, ALogP 5.23, HBA 7, HBD 2, PSA 86.28, QED 0.27
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)CC(C)(C)C)nc3n2)CC1
InChIKey: WRGKWGOMGXCNPV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 544.53, ALogP 5.42, HBA 7, HBD 2, PSA 86.28, QED 0.37
Compound (SMILES): CC(=O)NC(C(=O)N1CCCCC1C)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: KPRCPIQIAXHUQK-UOKOURQSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 367.45, ALogP -0.36, HBA 4, HBD 4, PSA 151.11, QED 0.38
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
InChIKey: HZESXSJIWNIMKF-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Mixed type inhibition of Staphylococcus aureus pyruvate carboxylase assessed as inhibition constant pretreated with pyruvate followed by ATP, HCO3- and NADH addition by steady state kinetic analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.22, ALogP 0.06, HBA 4, HBD 1, PSA 94.99, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O
InChIKey: YREIRIKJAMPPHC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against rat lens Aldose reductase, for experiment 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 307.22, ALogP -0.03, HBA 6, HBD 1, PSA 138.13, QED 0.35
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(/N=C(\S)NCCCN3CCOCC3)nc2n1
InChIKey: HDKFOWNECFEDEY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 619.67, ALogP 5.76, HBA 8, HBD 3, PSA 90.8, QED 0.09
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@@H](N3CCC(c4ccccn4)CC3)C2)C(=O)N1
InChIKey: FPRCXYVVQHMAFI-GNMOFYLKSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 583.64, ALogP 4.01, HBA 7, HBD 2, PSA 113.1, QED 0.47
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@@H](N3CCC(C#N)(c4ccccc4)CC3)C2)C(=O)N1
InChIKey: UMVYPFAJDLQOIO-MRJKTFCFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 607.66, ALogP 4.29, HBA 7, HBD 2, PSA 124, QED 0.45
Compound (SMILES): CCCN(CCC)C(=O)C(NC(C)=O)[C@H]1C[C@](O)(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: JHAPJHXPWDDJPW-LEWIWQHBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 385.47, ALogP -0.99, HBA 5, HBD 5, PSA 171.34, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: SJQBHPJLLIJASD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: DRUGMATRIX: Cyclooxygenase COX-2 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 351.02, ALogP 5.26, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): O=C(NCCCCc1cccnc1)c1ccc2nc3ccc(O)cc3c(=O)n2c1
InChIKey: CHNLXTZIULFMKR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.43, ALogP 2.7, HBA 6, HBD 2, PSA 96.59, QED 0.39
Compound (SMILES): CCCC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: WBDKIGZDBBNHLW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 516.48, ALogP 4.79, HBA 7, HBD 2, PSA 86.28, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DLNQPUNIZRZGQD-VBIHGRSYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1473.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC1CCCCC1)C(N)=O
InChIKey: MYZLOAXXVDGNMQ-FKBYEOEOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 598.59, ALogP 0.89, HBA 7, HBD 7, PSA 234.45, QED 0.13
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(C(N)=O)cc31)[C@@H]2C
InChIKey: NBEPKKBOGWVFFT-HQWCKNPASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 326.44, ALogP 2.75, HBA 3, HBD 1, PSA 63.4, QED 0.93
Compound (SMILES): Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1
InChIKey: YBGDFSNTQAQYRD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 306.16, ALogP 3.16, HBA 5, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): Cc1cccc(C)c1-c1cc2cnc(N)nc2nc1N
InChIKey: LSHICSIXTRDLPS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 265.32, ALogP 2.47, HBA 5, HBD 2, PSA 90.71, QED 0.7
Compound (SMILES): CC/N=C(\S)Nc1nc2nc(NCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: HFLUEICUUCYLAK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 506.51, ALogP 5.86, HBA 6, HBD 3, PSA 78.33, QED 0.14
Compound (SMILES): Cc1ccc(F)c(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: DHPRWORIQRWDMF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 119.18 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.5, ALogP 2.97, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1CN2C
InChIKey: KAVKRBZLNSOOJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards D2 receptor in rat was evaluated
Measurement: Ki = 842.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1N(C)C2
InChIKey: RQOGVFZHGMQLBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat was evaluated
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@@H](N3CCC(C#N)(c4ccccc4)CC3)C2)C(=O)N1
InChIKey: UMVYPFAJDLQOIO-JWZKTCGFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 607.66, ALogP 4.29, HBA 7, HBD 2, PSA 124, QED 0.45
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@H](N3CCC(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: JWAHBXONODWUEH-AFKLWXAFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 607.66, ALogP 4.49, HBA 7, HBD 2, PSA 124, QED 0.44
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@H](N3CCC(c4ccccn4)CC3)C2)C(=O)N1
InChIKey: FPRCXYVVQHMAFI-IZVMNLJQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 583.64, ALogP 4.01, HBA 7, HBD 2, PSA 113.1, QED 0.47
Compound (SMILES): CC(=O)NC(C(=O)N1CCCCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: KXLAIXDCJORWRT-ZFQMDJOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.42, ALogP -0.74, HBA 4, HBD 4, PSA 151.11, QED 0.38
Compound (SMILES): CC(C)Oc1ccc2nc3ccc(C(=O)NCCCCc4cccnc4)cn3c(=O)c2c1
InChIKey: OCWOTYUFXGGBAW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 430.51, ALogP 3.78, HBA 6, HBD 1, PSA 85.59, QED 0.34
Compound (SMILES): COc1ccc2nc3ccc(C(=O)NCCCCc4cccnc4)cn3c(=O)c2c1
InChIKey: OYMNICOOAXOYPP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 3, HBA 6, HBD 1, PSA 85.59, QED 0.38
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(C)cccc3C)c(N)nc2n1
InChIKey: MAHHICHAEAGUTG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 378.52, ALogP 4.03, HBA 6, HBD 2, PSA 79.96, QED 0.58
Compound (SMILES): CC/N=C(\N)Nc1nc2nc(NCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: WQCJZQKFYNKIOG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 489.46, ALogP 4.89, HBA 6, HBD 3, PSA 104.35, QED 0.21
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: JWAHBXONODWUEH-BOSRLCDASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 607.66, ALogP 4.49, HBA 7, HBD 2, PSA 124, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(P(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: SKCNEXNJNGTKIO-PSCZMIBCSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 787.71, ALogP -1.8, HBA 10, HBD 11, PSA 352.23, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FOSUHZNVGWOSJD-VBIHGRSYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1507.54
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: OUUNDJJSMFCHDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 466.43, ALogP 4.52, HBA 5, HBD 1, PSA 78.52, QED 0.29
Compound (SMILES): CC(C)C(NC(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(=O)CSc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2)cc1)C(=O)N1[C@@H](C(=O)NC(C(=O)C(F)(F)F)C(C)C)C[C@H]2CCCC[C@H]21
InChIKey: SQEKFRREQBQUKS-VGSVOMNFSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: The concentration required to achieve 50% inhibition against pig pancreatic elastase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1098.73
Compound (SMILES): O=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: JNBNCWQZPZWAOV-NRFANRHFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.46, ALogP 3.26, HBA 4, HBD 1, PSA 91.75, QED 0.62
Compound (SMILES): CCN(CC)C(=O)C(NC(C)=O)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N
InChIKey: DIDDIVYLQNFPKN-FEZOTEKNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.41, ALogP -0.89, HBA 4, HBD 4, PSA 151.11, QED 0.35
Compound (SMILES): CC(=O)NC(C(=O)O)[C@@H]1CCC(=C2SCCCS2)C1
InChIKey: HKWKGXXRAPZOMQ-BFHBGLAWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 301.43, ALogP 2.46, HBA 4, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=CNc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OWJSYUVLLIVNEM-MBPVOVBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined towards Opioid receptor delta 1 using [3H]naltrindole as radioligand
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 368.43, ALogP 1.39, HBA 5, HBD 2, PSA 78.87, QED 0.79
Compound (SMILES): COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1
InChIKey: VPPJLAIAVCUEMN-GFCCVEGCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydrase assay
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 250.3, ALogP 0.45, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(C(F)(F)F)ccc2F)CC1
InChIKey: XKCZYCVTPRLLOI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 441.47, ALogP 3.68, HBA 4, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: JBWGJAYPUVCZHV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 95.42 nM (pChEMBL 7.019999980926514)
Descriptors: MW 383.54, ALogP 3.13, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(I)ccc2Cl)CC1
InChIKey: BVYRODJRYHZDHU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 447.86 nM (pChEMBL 6.349999904632568)
Descriptors: MW 515.82, ALogP 3.78, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)ccc2Cl)CC1
InChIKey: BQIVUTQNTYCGLI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 86.16 nM (pChEMBL 7.070000171661377)
Descriptors: MW 407.92, ALogP 3.31, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): N#Cc1ccc(Cl)cc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: GUJILKGAXBCELS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 402.56 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.94, ALogP 3.04, HBA 5, HBD 0, PSA 67.65, QED 0.71
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIKey: HCBPQZXZGZQZNT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 39.11 nM (pChEMBL 7.409999847412109)
Descriptors: MW 457.92, ALogP 4.19, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC1CCCCC1)C(N)=O
InChIKey: LVVKADMQGHJKID-FKBYEOEOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 632.6, ALogP 1.64, HBA 6, HBD 7, PSA 225.22, QED 0.13
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(NC=O)cc31)[C@@H]2C
InChIKey: OIISUVOSYUTARN-BXBUHSQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined towards Opioid receptor delta 1 using [3H]naltrindole as radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 326.44, ALogP 3.22, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): C[C@H]1C2Cc3ccc(NC(=O)c4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VTQNVBWUUURPPT-DQNHKJGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined towards Opioid receptor delta 1 using [3H]naltrindole as radioligand
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 374.53, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): C[C@H]1C2Cc3ccc(N(C)C=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: ZGFSHBJYIASPNJ-JUJMCKSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined towards Opioid receptor delta 1 using [3H]naltrindole as radioligand
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 312.46, ALogP 3.21, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc(Cl)c(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: MIFOAIQVLLADSX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 100.44 nM (pChEMBL 7)
Descriptors: MW 403.95, ALogP 3.48, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(C)=O)C(=O)N(C)CCCC1CCCCC1
InChIKey: QPFJPSMUHTYLAF-GOTSBHOMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 559.59, ALogP 3.67, HBA 4, HBD 4, PSA 136.04, QED 0.27
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N(C)CCCC1CCCCC1
InChIKey: MJXIDCYMAKGNKJ-GOTSBHOMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 525.58, ALogP 2.92, HBA 5, HBD 4, PSA 145.27, QED 0.29
Compound (SMILES): C[C@H]1C2Cc3ccc(NC=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: GRERSJXDCJKLDU-IMWIMMFESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined towards Opioid receptor delta 1 using [3H]naltrindole as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 298.43, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(Br)ccc2Br)CC1
InChIKey: MQBZNVUMTSNRTI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 47.54 nM (pChEMBL 7.320000171661377)
Descriptors: MW 513.27, ALogP 4.04, HBA 4, HBD 0, PSA 43.86, QED 0.57
Compound (SMILES): c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1
InChIKey: PWWDCRQZITYKDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat was evaluated
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.39, ALogP 2.49, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: QAICPHMNUHNDMC-WUHBCXKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 of guinea pig brain membranes using radioligand 0.2 nM [3H]Naltrindole
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.43, ALogP 0.92, HBA 5, HBD 2, PSA 92.86, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): Nc1nc2c(s1)CC(N1CCN(c3ccccn3)CC1)CC2
InChIKey: FPNSOJRXMGJRFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of the Compound for Dopamine receptor D2 in rat striatal membrane was determined in vitro using Dopamine agonist [3H]N-propylnorapomorphine as ligand; Value ranges from (80-119)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 315.45, ALogP 1.8, HBA 6, HBD 1, PSA 58.28, QED 0.92
Compound (SMILES): Nc1nc2c(s1)C[C@@H](N1CCN(c3ccccn3)CC1)CC2
InChIKey: FPNSOJRXMGJRFL-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of the Compound for Dopamine receptor D2 in rat striatal membrane was determined in vitro using Dopamine agonist [3H]N-propylnorapomorphine as ligand; Value ranges from (204-360)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 315.45, ALogP 1.8, HBA 6, HBD 1, PSA 58.28, QED 0.92
Compound (SMILES): O=C1CC2(CCCC2)CCN1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: RBBPCEWGOONAPO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 33.93 nM (pChEMBL 7.46999979019165)
Descriptors: MW 410.39, ALogP 4.3, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccc(P(=O)(O)O)cc1)NC(C)=O)C(=O)N(C)CCCC1CCCCC1
InChIKey: PALHYHNDIXXDKQ-GOTSBHOMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 509.58, ALogP 2.25, HBA 4, HBD 4, PSA 136.04, QED 0.32
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: in vitro low binding affinity was determined on human Dopamine receptor D3 expressed in chinese hamster ovary(CHO) K-1 cells using [3H]spiperone as radioligand.
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC1[C@H]2Cc3ccc(NC=O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: GRERSJXDCJKLDU-GFWLXOEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined towards Opioid receptor delta 1 using [3H]naltrindole as radioligand
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 298.43, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): C[C@@H]1C2Cc3ccc(NC=O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: GRERSJXDCJKLDU-MALVVIPZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined towards Opioid receptor delta 1 using [3H]naltrindole as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: JNBNCWQZPZWAOV-OAQYLSRUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.46, ALogP 3.26, HBA 4, HBD 1, PSA 91.75, QED 0.62
Compound (SMILES): O=C1CC2(CCCC2)CCN1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: BYHQOSOPNSLUAD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 70.04 nM (pChEMBL 7.159999847412109)
Descriptors: MW 375.94, ALogP 3.64, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(P(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CCCC1CCCCC1
InChIKey: AQNWHIVUNHYXGT-GOTSBHOMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 553.59, ALogP 1.71, HBA 5, HBD 5, PSA 173.34, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CCCC1CCCCC1
InChIKey: XYDDYEATSKZMBM-GOTSBHOMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 603.6, ALogP 3.13, HBA 5, HBD 5, PSA 173.34, QED 0.19
Compound (SMILES): Nc1nc2c(s1)C[C@H](N1CCN(c3ccccn3)CC1)CC2
InChIKey: FPNSOJRXMGJRFL-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of the Compound for Dopamine receptor D2 in rat striatal membrane was determined in vitro using Dopamine agonist [3H]N-propylnorapomorphine as ligand; Value ranges from (70-150)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 315.45, ALogP 1.8, HBA 6, HBD 1, PSA 58.28, QED 0.92
Compound (SMILES): O=C1CC2(C=CN1CCN1CCN(c3cc(Cl)ccc3Cl)CC1)CCCC2
InChIKey: QVAVHYHWALAFMY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 15.84 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.37, ALogP 4.42, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)NS(=O)(=O)c2ccccc2)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: UCMGZYYERREVON-VVFJLAFTSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]MTX uptake
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 712.79, ALogP 2.74, HBA 10, HBD 5, PSA 207.99, QED 0.13
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCN2C=CC3(CCCC3)CC2=O)CC1
InChIKey: NMZPGTCGQWMZBC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 369.51, ALogP 3.12, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): Clc1ccccc1N1CCN(CCN2CCC3(CCCC3)CC2)CC1
InChIKey: RYACWLKZCHVEBC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 84.08 nM (pChEMBL 7.079999923706055)
Descriptors: MW 361.96, ALogP 4.12, HBA 3, HBD 0, PSA 9.72, QED 0.8
Compound (SMILES): O=C(NO)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: OREVCDGKIGJEIW-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.52, ALogP 3.58, HBA 5, HBD 3, PSA 111.73, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)NO)cc1
InChIKey: FKBDRAKAEJZJEQ-GOSISDBHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.44, ALogP 1.8, HBA 5, HBD 3, PSA 111.73, QED 0.46
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(OC(=O)C(C)(C)c2ccc(C(C)(C)C(=O)Oc3ccc(S(=O)(=O)CC(C)(C)C(=O)O)cc3)cc2)cc1)C(=O)O
InChIKey: HVXFLNJFYRWDQU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 730.85, ALogP 5.22, HBA 10, HBD 2, PSA 195.48, QED 0.16
Compound (SMILES): O=C1CC2(CCCC2)C(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: PBOALASTYPPBPW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 83.61 nM (pChEMBL 7.079999923706055)
Descriptors: MW 410.35, ALogP 3.43, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: UHTBPLNTPWPALO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 490.44, ALogP 5.28, HBA 6, HBD 3, PSA 95.07, QED 0.33
Compound (SMILES): CC(=O)NC(C(=O)N1CCOCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: FSYGUMKCUCGVAO-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 355.4, ALogP -1.9, HBA 5, HBD 4, PSA 160.34, QED 0.33
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of reductase activity of N-terminal 6His-tagged AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as inhibition of NADPH linked pyridine-3-aldehyde reduction
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N)nc3nc2N)c1
InChIKey: LOIKOLAEHONJTE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.32, ALogP 1.87, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): Cc1cc(C)c(C)c(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1C
InChIKey: NNYHIJGVHOAIGK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.51, ALogP 4.43, HBA 5, HBD 3, PSA 105.82, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)cc1
InChIKey: CGTDZZXDWFMLEF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 579.54, ALogP 6, HBA 7, HBD 3, PSA 98.31, QED 0.22
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccc(Cl)c(Cl)c4)nc3n2)CC1
InChIKey: NGLCMTJPGDJNOW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 634.4, ALogP 7, HBA 7, HBD 3, PSA 98.31, QED 0.18
Compound (SMILES): CCN(CC)CCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: BWRWVDQRWYBUIX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 504.47, ALogP 5.67, HBA 6, HBD 3, PSA 95.07, QED 0.37
Compound (SMILES): C[C@@H](Nc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: GHYAGQNVDZBREU-MRVPVSSYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS-21680 (Kd, 14.9 nM) from A2A receptor in rat striatal membranes
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 297.32, ALogP 0.68, HBA 7, HBD 3, PSA 124.74, QED 0.65
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccc(C(F)(F)F)cc4)nc3n2)CC1
InChIKey: PFCYMLKAPXNHFU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 633.51, ALogP 6.71, HBA 7, HBD 3, PSA 98.31, QED 0.19
Compound (SMILES): CC(Nc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: GHYAGQNVDZBREU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS-21680 (Kd, 14.9 nM) from A2A receptor in rat striatal membranes
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 297.32, ALogP 0.68, HBA 7, HBD 3, PSA 124.74, QED 0.65
Compound (SMILES): C[C@H](Nc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: GHYAGQNVDZBREU-QMMMGPOBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS-21680 (Kd, 14.9 nM) from A2A receptor in rat striatal membranes
Measurement: Ki = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 297.32, ALogP 0.68, HBA 7, HBD 3, PSA 124.74, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)O
InChIKey: KXIGBLDYAYPKEM-IMAVANOCSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Effective concentration required against gastrin releasing peptide receptor (GRP-R) in CHO cells by using FLIPR assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1106.34
Compound (SMILES): CC(C)NC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: MEGWJRRCEUYDCB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 531.49, ALogP 4.58, HBA 7, HBD 3, PSA 98.31, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: VOPNWXZDJKCCRE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): O=C(NO)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: PSFVLJSHQMPQKQ-OAQYLSRUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.52, ALogP 1.63, HBA 6, HBD 3, PSA 114.97, QED 0.41
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccc(Br)cc4)nc3n2)CC1
InChIKey: NCBRFZSXMXIOAD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 644.4, ALogP 6.45, HBA 7, HBD 3, PSA 98.31, QED 0.19
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccc(Cl)cc4)nc3n2)CC1
InChIKey: JEPFUEYLCGNLKG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 599.95, ALogP 6.35, HBA 7, HBD 3, PSA 98.31, QED 0.2
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: OARIOETVQLMGFJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 476.41, ALogP 4.89, HBA 6, HBD 3, PSA 95.07, QED 0.41
Compound (SMILES): CC(=O)NC(C(=O)N1CCSCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: BDSRBHWIGUHRNH-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 371.46, ALogP -1.18, HBA 5, HBD 4, PSA 151.11, QED 0.35
Compound (SMILES): CC(=O)NC(C(=O)NC(C)CC(C)C)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: AMCMLLSUYOREQT-UOKOURQSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 369.47, ALogP -0.21, HBA 4, HBD 5, PSA 159.9, QED 0.29
Compound (SMILES): CCC(CC)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: KOLAKFDBFQAURA-FHQIDYJMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 355.44, ALogP -0.45, HBA 4, HBD 5, PSA 159.9, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1
InChIKey: QIGZLJVYYYXMIH-WRVQWQNJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 831.07, ALogP 4.09, HBA 9, HBD 8, PSA 229.66, QED 0.08
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ncn(C)c3C[C@@H]2C(=O)NO)cc1
InChIKey: HRTBORRCNRXWRR-CQSZACIVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.4, ALogP 0.05, HBA 7, HBD 2, PSA 113.76, QED 0.58
Compound (SMILES): O=C1CC2(C=CN1CCN1CCN(c3ccccc3Cl)CC1)CCCC2
InChIKey: XOSAFCKSDPJGTM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 43.14 nM (pChEMBL 7.369999885559082)
Descriptors: MW 373.93, ALogP 3.77, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): Cc1cc(C)c(C)c(-c2cc3cnc(N)nc3nc2N)c1C
InChIKey: MWKRDGPYRDVUTA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.37, ALogP 3.09, HBA 5, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Br)cccc3Br)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: CADIAVLAXLUJAC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 607.39, ALogP 6.28, HBA 6, HBD 3, PSA 95.07, QED 0.25
Compound (SMILES): CC1CCCCN1CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: TWRMMAAINFMTFO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 544.53, ALogP 6.6, HBA 6, HBD 3, PSA 95.07, QED 0.29
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccccc4)nc3n2)CC1
InChIKey: QEXJMEVOCZLJQX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 565.51, ALogP 5.69, HBA 7, HBD 3, PSA 98.31, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(OCC(=O)O)c1
InChIKey: ZJJUSDDGRAFRNF-WRVQWQNJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 876.07, ALogP 4.09, HBA 10, HBD 8, PSA 250.17, QED 0.07