lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)CCc1ccccc1
InChIKey: ZQJORJBIVFLYIE-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.44, ALogP 1.49, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: WVJHDQDLYDFIKS-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.46, ALogP 3.21, HBA 5, HBD 2, PSA 99.85, QED 0.39
Compound (SMILES): CCOC(=O)Nc1cccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)c1
InChIKey: HPJZLIJTRCEDRH-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.46, ALogP 1.88, HBA 6, HBD 3, PSA 125.04, QED 0.5
Compound (SMILES): COc1ccc(C2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC
InChIKey: JLJAVUZBHSLLJL-VGBAVMOLSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF receptor binding to rabbit platelet plasma membranes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.46, ALogP 4.81, HBA 5, HBD 0, PSA 46.15, QED 0.73
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: YIKBIQNMYTVXBG-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 = 152.54 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.48, ALogP 3.54, HBA 4, HBD 0, PSA 43.86, QED 0.7
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCC(c2ccccc2)CC1
InChIKey: YQHUEAFWSKZKDZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 354.49, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCC(c2cc(Cl)ccc2Cl)CC1
InChIKey: OHZRADJFNIULBZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 118.74 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.38, ALogP 4.88, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): CNCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: MCLWOTRQSAKXBH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.82, ALogP 3.77, HBA 6, HBD 2, PSA 68.3, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCP(=O)([O-])C(=O)[O-].[Na+].[Na+]
InChIKey: CPOSLGUWTAUJDG-NODRTJATSA-L
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against liver microsomal Squalene synthase
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 6.13, HBA 2, HBD 2, PSA 74.6, QED 0.27
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)C1CCCCC1
InChIKey: YDUUIKKCZDDRLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 373.46, ALogP 4.8, HBA 5, HBD 2, PSA 79.8, QED 0.67
Compound (SMILES): CCCCCCCCCC(=O)N[C@H](CNC1CC(CO)C(O)C(O)C1O)[C@H](O)c1ccccc1
InChIKey: GAMMSBFIYZWADF-MLRPRYJNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound tested for inhibitory activity against beta-glucocerebrosidase enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.65, ALogP 1.4, HBA 7, HBD 7, PSA 142.28, QED 0.19
Compound (SMILES): C[C@H]1O[C@@H](C[N+](C)(C)C)CC1=O.[I-]
InChIKey: NKTABTULGYDLJD-SCLLHFNJSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against m-AcChR subtype M1 of rat cerebral cortex.
Measurement: Ki = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 172.25, ALogP 0.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): Cc1ccc(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c(C)c1
InChIKey: JERWIURWZNDAMC-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 = 73.29 nM (pChEMBL 7.130000114440918)
Descriptors: MW 383.54, ALogP 3.13, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): COc1ccc(C2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@H]2C)cc1OC
InChIKey: JLJAVUZBHSLLJL-LXJSADORSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF receptor binding to rabbit platelet plasma membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.46, ALogP 4.81, HBA 5, HBD 0, PSA 46.15, QED 0.73
Compound (SMILES): COc1ccc([C@H]2O[C@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC
InChIKey: JLJAVUZBHSLLJL-WJWAULOUSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF receptor binding to rabbit platelet plasma membranes
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.46, ALogP 4.81, HBA 5, HBD 0, PSA 46.15, QED 0.73
Compound (SMILES): CCNC(COCc1cc(C)cc(C)c1)C(c1ccccc1)c1ccccc1
InChIKey: SNRPTOFWJUUQPQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 373.54, ALogP 5.63, HBA 2, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): NCC1(CC(=O)O)CCCCC1
InChIKey: UGJMXCAKCUNAIE-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 171.24, ALogP 1.37, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIKey: NLYNIRQVMRLPIQ-XQLAAWPRSA-N
Target: Cytochrome P450 2C11 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08683
Assay: Inhibition of CYP2C11 in rat liver microsome using diclofenac as substrate by HPLC-PDA analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.41, ALogP 3.23, HBA 5, HBD 0, PSA 46.15, QED 0.73
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2c(nc3c1CCCC3)CCCC2
InChIKey: YKORLKMHNGQVSH-KRWDZBQOSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 343.56, ALogP 4.76, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1
InChIKey: YQOZVTTXHRJKIJ-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 457.66, ALogP 4.54, HBA 3, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCN2CCC3(CCCC3)CC2=O)CC1
InChIKey: FEWRBUTUYATDFG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 54.43 nM (pChEMBL 7.260000228881836)
Descriptors: MW 371.53, ALogP 3, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(C(O)(c3ccccc3)C(F)(F)F)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: XCEGRAOKZQCNEX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity against Phosphodiesterase 4A (PDE4)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 582.47, ALogP 6.09, HBA 5, HBD 1, PSA 78.52, QED 0.14
Compound (SMILES): Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: SOUVKJLYRGDDOT-XJGOYTCSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 608.65, ALogP 3.43, HBA 8, HBD 2, PSA 127.24, QED 0.46
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: SOUVKJLYRGDDOT-TYPXCFOJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 608.65, ALogP 3.43, HBA 8, HBD 2, PSA 127.24, QED 0.46
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: SOUVKJLYRGDDOT-WENCSYSZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 608.65, ALogP 3.43, HBA 8, HBD 2, PSA 127.24, QED 0.46
Compound (SMILES): CC(C)C(NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIKey: UYNKJUAPTLMPID-SHRFQCPASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 727.2, ALogP 4.25, HBA 7, HBD 3, PSA 158.82, QED 0.31
Compound (SMILES): CC(C)C(NC(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)cc2)cc1)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIKey: RSMRWUHFXSCYDW-SHRFQCPASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 727.2, ALogP 4.25, HBA 7, HBD 3, PSA 158.82, QED 0.31
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccon2)s1
InChIKey: SRXJKOWUSBFUNU-CQSZACIVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.45, ALogP 2.17, HBA 7, HBD 1, PSA 117.78, QED 0.63
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: XTRJAENNSAJIAU-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.53, ALogP 3.31, HBA 4, HBD 1, PSA 91.75, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)C(=O)O)cc2)cc1
InChIKey: DNFKKMGBEKWECE-JOCHJYFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.53, ALogP 2.61, HBA 6, HBD 2, PSA 130.08, QED 0.48
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)c1ccccc1
InChIKey: BQUPJNDJJVOABF-CCDWMCETSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 487.69, ALogP 3.96, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1
InChIKey: WPYGUNRJBLECEX-BNQVLYEZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 483.7, ALogP 4.94, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): COCCNCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: FDBDZTQUOIKCIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.87, ALogP 3.79, HBA 7, HBD 2, PSA 77.53, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: YJKSIUVAMOZWEF-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.48, ALogP 3.1, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: YXXPZIJDDIJKDH-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.49, ALogP 2.58, HBA 6, HBD 1, PSA 104.64, QED 0.63
Compound (SMILES): CCCCCC(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: DGMAXJPIGMQHRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.45, ALogP 4.8, HBA 5, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)c2nnn[nH]2)C(=O)O)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21
InChIKey: SHTBECWTWGDPKZ-BDPWFDOZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Binding affinity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 597.64, ALogP 1.71, HBA 9, HBD 5, PSA 198.95, QED 0.16
Compound (SMILES): CC(C)/N=C(/Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl)NC(C)C
InChIKey: REFGSJLMEHGIDI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 572.59, ALogP 5.22, HBA 7, HBD 3, PSA 93.6, QED 0.18
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCc1ccccc1
InChIKey: WVXLEOMFKMBING-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.71, ALogP 4.86, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: SWOZAFWHDLVMNG-WOZUAGRISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 396.49, ALogP 2.03, HBA 4, HBD 4, PSA 98.66, QED 0.58
Compound (SMILES): O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)Cc1ccc(-c2ccccn2)s1
InChIKey: OGWVESDVKZYNCK-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.52, ALogP 2.57, HBA 6, HBD 2, PSA 99.6, QED 0.48
Compound (SMILES): CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: JJKSOLDGGFGXJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.93, ALogP 5.29, HBA 6, HBD 1, PSA 59.51, QED 0.44
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2nc[nH]n2)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: FIZXILPZWMCMSD-LFQPHHBNSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Binding affinity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 603.66, ALogP 2.33, HBA 10, HBD 4, PSA 191.36, QED 0.18
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CC(=O)N[C@H](C)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: WYETVOHBVJKJQN-MSPDIXHASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Binding affinity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 655.67, ALogP 1.16, HBA 12, HBD 5, PSA 225.65, QED 0.13
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: FEKKDMFCZYEKKE-OWJIYDKWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Compound was tested for the binding affinity against thymidylate synthase from L1210 mouse leukemia cells; value given as 2.4,1.8
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 584.59, ALogP 1.66, HBA 11, HBD 4, PSA 196.55, QED 0.19
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: ZOJMJLMSZDGBHC-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.92, ALogP 3.78, HBA 4, HBD 1, PSA 91.75, QED 0.59
Compound (SMILES): CC(C)C(NC(=O)c1ccc(CCSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIKey: ATKQSIPZEGBWBG-MJIRGIBSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 774, ALogP 8.12, HBA 6, HBD 3, PSA 115.81, QED 0.19
Compound (SMILES): N#Cc1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)C(=O)O)cc2)cc1
InChIKey: WVDBZKCLVKPIHE-JOCHJYFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.48, ALogP 3.12, HBA 6, HBD 1, PSA 124.77, QED 0.56
Compound (SMILES): CN1CCc2cc(O)c(O)cc2[C@@H]2c3ccccc3CC[C@@H]21
InChIKey: AWVUOGSYHGHVNB-LPHOPBHVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity of compound towards dopamine (D1) receptor was determined by measuring their ability to displace [3H]SCH-23,390 from rat striatal homogenates
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 295.38, ALogP 3.03, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)/C=C/c1ccccc1
InChIKey: GIKKFOVDJPQBSW-SXSDINLZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 371.41, ALogP 2.07, HBA 4, HBD 1, PSA 91.75, QED 0.81
Compound (SMILES): CN(C)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)C(=O)O)cc2)cc1
InChIKey: XIMLFZSNGXTRSL-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 480.54, ALogP 3.31, HBA 6, HBD 1, PSA 104.22, QED 0.52
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIKey: JHMBUEWQJDGKGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.59, ALogP 4.28, HBA 7, HBD 2, PSA 86.28, QED 0.41
Compound (SMILES): CC(CCCN1CCOCC1)Nc1c2ccccc2nc2ccccc12
InChIKey: DKRFXNXLZDQKIC-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 4.3, HBA 4, HBD 1, PSA 37.39, QED 0.67
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(/N=C(/N)Nc4ccccc4)nc3n2)CC1
InChIKey: CYXWKNGEVVRUQT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 564.53, ALogP 5.11, HBA 7, HBD 3, PSA 107.59, QED 0.15
Compound (SMILES): O=C(c1ccccc1)c1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: KVMNMFKBWZIOKY-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.49, ALogP 2.54, HBA 5, HBD 2, PSA 103.78, QED 0.36
Compound (SMILES): O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: RNWNGVUCFRPGIO-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.48, ALogP 2.97, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): O=C1C=CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: SOVSIIXOGWZFQB-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 = 125.96 nM (pChEMBL 6.900000095367432)
Descriptors: MW 354.24, ALogP 2.04, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCCN(C)C
InChIKey: NGFCHICVVRPPGH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.92, ALogP 3.7, HBA 7, HBD 2, PSA 71.54, QED 0.47
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1
InChIKey: DOLJQSYCTYZCTL-BREAQWACSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 447.51, ALogP 3.63, HBA 4, HBD 1, PSA 91.75, QED 0.46
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: HRMWQQBRFJMAPM-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.92, ALogP 3.9, HBA 5, HBD 1, PSA 100.98, QED 0.55
Compound (SMILES): NCCCn1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)C(F)F)c4)n3)cccc21
InChIKey: HNAIZJDQDDXEGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 459.45, ALogP 5.43, HBA 6, HBD 2, PSA 77.99, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: PPELJLBDXLMTEW-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.41, ALogP 1.32, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NO)cc1
InChIKey: PPELJLBDXLMTEW-INIZCTEOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.41, ALogP 1.32, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): CCCCN(C)C[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: MCXSTXQHXWQOIL-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.7, ALogP 4.95, HBA 3, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2c(nc3c1CCCC3)CCCC2
InChIKey: YKORLKMHNGQVSH-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.56, ALogP 4.76, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: WJYJFKUYTXDTAR-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 339.53, ALogP 5.04, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1cncc(-c2ccnc(Nc3cccc(-n4ccnc4)c3)n2)c1
InChIKey: IDWXVEDTQPGXCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 314.35, ALogP 3.47, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): CCN(CC)CCCC(C)Nc1cc(-c2ccccc2)nc2ccccc12
InChIKey: JHXAMHYEYLEFAG-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 361.53, ALogP 5.82, HBA 3, HBD 1, PSA 28.16, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC
InChIKey: RSVNNWQHWIOIOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 295.34, ALogP 3.7, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: UWNYSEQNXHRAOC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 3355 nM (pChEMBL 5.46999979019165)
Descriptors: MW 355.48, ALogP 2.52, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): O=C1CCCC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: OATZTRPAOPUZBS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 77.88 nM (pChEMBL 7.110000133514404)
Descriptors: MW 370.28, ALogP 2.65, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): CC1(C)CC(=O)N(CCN2CCN(c3ccccc3Cl)CC2)C(=O)C1
InChIKey: HKVGUNQUKFESHS-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 = 23.35 nM (pChEMBL 7.630000114440918)
Descriptors: MW 363.89, ALogP 2.64, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CN(C)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)cc2)cc1
InChIKey: JXSWSZIEDSTKDW-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.55, ALogP 3.17, HBA 6, HBD 2, PSA 99.18, QED 0.43
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccc(O)cc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: LKNQKZXVRWZYQR-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.92, ALogP 3.48, HBA 5, HBD 2, PSA 111.98, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1cccnc1
InChIKey: QOFWWNRCEIPMLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(F)cc1
InChIKey: MBAORQXUHJBLIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.4, ALogP 4.67, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)cc1
InChIKey: FTBUCOBNSRIEMM-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 = 37.81 nM (pChEMBL 7.420000076293945)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: DABSIMIABRDOKT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 551.61 nM (pChEMBL 6.260000228881836)
Descriptors: MW 389.93, ALogP 3.17, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: WYXNAATZTAAMKK-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 473.7, ALogP 4.44, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)cccc12
InChIKey: RNMKXQYTQJNJRJ-HXUWFJFHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.51, ALogP 2.53, HBA 5, HBD 2, PSA 89.95, QED 0.5
Compound (SMILES): CCCCN(C)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: QFIYDPSUTMHADW-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 493.65, ALogP 3.46, HBA 4, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): CCN(CC)CCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: OOSIXUJCRGYBQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 418.9, ALogP 4.9, HBA 6, HBD 1, PSA 59.51, QED 0.53
Compound (SMILES): CCN(CC)CCCC(C)Nc1cc(C(F)(F)F)nc2c1CCCC2
InChIKey: PWHOMYJTIOOKRU-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.46, ALogP 4.9, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCCC1
InChIKey: BLFAAYGECSULMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1
InChIKey: UEWRHTSERXIBRC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 445.93, ALogP 3.8, HBA 7, HBD 1, PSA 62.75, QED 0.59
Compound (SMILES): CC(=O)NC(C(=O)N1CCCCCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: ONDGAGSDFXOEEL-QPPOZKHWSA-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 = 990 nM (pChEMBL 6)
Descriptors: MW 367.45, ALogP -0.35, HBA 4, HBD 4, PSA 151.11, QED 0.38
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: JNCJUEUWCTYNPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.42, ALogP 4.23, HBA 6, HBD 3, PSA 117.1, QED 0.43
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: YXYDIEAIVORBSY-RPBOFIJWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 507.67, ALogP 4.75, HBA 3, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): CC(CCCN1[C@H](C)CCC[C@@H]1C)Nc1c2ccccc2nc2ccccc12
InChIKey: OWDBBJZADFLULE-IHWFROFDSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 375.56, ALogP 6.23, HBA 3, HBD 1, PSA 28.16, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)C
InChIKey: SXOWTHDMELDFHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.87, ALogP 4.55, HBA 6, HBD 2, PSA 68.3, QED 0.54
Compound (SMILES): NCc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N=C(NC2CCCCC2)NC2CCCCC2)cc1
InChIKey: ONUKBEDPKJLRPQ-HKBQPEDESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1, activity expressed as Kd
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 525.74, ALogP 6.05, HBA 3, HBD 4, PSA 91.54, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCCCC1
InChIKey: IFIRBZOPPUFQRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.94, ALogP 5.43, HBA 6, HBD 1, PSA 59.51, QED 0.47
Compound (SMILES): O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1
InChIKey: BAAHKTZFKMCWLC-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.57, ALogP 2.2, HBA 7, HBD 2, PSA 120.85, QED 0.43
Compound (SMILES): O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)CCc1ccncc1
InChIKey: FJVADCMHIAHBER-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.42, ALogP 0.89, HBA 5, HBD 2, PSA 99.6, QED 0.61
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OTJGAHJWYSLTDB-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.47, ALogP 3.12, HBA 4, HBD 1, PSA 91.75, QED 0.64
Compound (SMILES): NCc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N=C(NC2CCCCC2)NC2CCCCC2)c(C(=O)O)c1
InChIKey: IIKGQLGUZILRIB-HKBQPEDESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1, activity expressed as Kd
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 569.75, ALogP 5.75, HBA 4, HBD 5, PSA 128.84, QED 0.16
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N=C(NC2CCCCC2)NC2CCCCC2)cc1
InChIKey: DLZRUOUPLDQRRG-PXLJZGITSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1, activity expressed as Kd
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 681.93, ALogP 4.59, HBA 5, HBD 7, PSA 185.04, QED 0.07
Compound (SMILES): CCN(CC)CCC(C)Nc1c2ccccc2nc2ccccc12
InChIKey: RTYLLNIEKXEUOZ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.47, ALogP 4.92, HBA 3, HBD 1, PSA 28.16, QED 0.63
Compound (SMILES): CC(C)C(NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N1C2CCCCC2C[C@@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIKey: VDSVLBRPSRRDNV-YCIPHWOASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 741.23, ALogP 4.65, HBA 7, HBD 3, PSA 158.82, QED 0.3
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2ccccc2nc2ccccc12
InChIKey: QRPXUGKLXFUGCX-KRWDZBQOSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 335.5, ALogP 5.31, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)Cc1cc(F)cc(F)c1
InChIKey: YGWTVCKBAXWHCL-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.56, ALogP 3.34, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: DLMNHZHQGVMRJB-JTSKRJEESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 465.59, ALogP 3.73, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCCC1
InChIKey: XGPAXWVNLWKLEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 430.91, ALogP 5.04, HBA 6, HBD 1, PSA 59.51, QED 0.51
Compound (SMILES): O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)Cc1ccccc1
InChIKey: KGEKBYNTOIYJHE-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 346.41, ALogP 1.45, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YSLMGFFVMWWPSA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 373.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(O)ccc3C[C@@H]2C(=O)C(=O)O)cc1
InChIKey: AGYRDWGTLLSXLW-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.4, ALogP 1.17, HBA 6, HBD 2, PSA 121.21, QED 0.73
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2CN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: YNCNUFDRUOIACX-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.46, ALogP 3.17, HBA 6, HBD 1, PSA 134.89, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(C)C
InChIKey: CMKLELUFUHIGLT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.9, ALogP 4.94, HBA 6, HBD 2, PSA 68.3, QED 0.53
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccc([N+](=O)[O-])cc2CN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: ZKKQCCSHBYRQHR-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.46, ALogP 3.17, HBA 6, HBD 1, PSA 134.89, QED 0.32
Compound (SMILES): CCCC(CCCN(CC)CC)Nc1c2ccccc2nc2ccccc12
InChIKey: GFHOQRLLLDDZLJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 363.55, ALogP 6.09, HBA 3, HBD 1, PSA 28.16, QED 0.44
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)Cc1cc(F)cc(F)c1
InChIKey: MBWNTPBKEROIEA-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 491.62, ALogP 4.21, HBA 3, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3ccccn3)n2)c1
InChIKey: DTCFXYVLDFXFEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 293.29, ALogP 3.19, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): COCCN(CCOC)CCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: WFOGDVXKFPKAIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.95, ALogP 4.15, HBA 8, HBD 1, PSA 77.97, QED 0.39
Compound (SMILES): c1cc(Nc2nccc(-c3cccnc3)n2)cc(OCCn2ccnc2)c1
InChIKey: LIMBOIOWYJOOIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.41, ALogP 3.56, HBA 7, HBD 1, PSA 77.75, QED 0.54
Compound (SMILES): CCCC[N+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N=C(NC2CCCCC2)NC2CCCCC2)cc1
InChIKey: UCDYNHPOUAKORZ-QLKFWGTOSA-O
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1, activity expressed as Kd
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 695.07, ALogP 10.31, HBA 2, HBD 3, PSA 65.52, QED 0.07