lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)O
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1cccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)c1
InChIKey: LMSWDFLNAYPJJD-QRQIAZFYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 529.68, ALogP 7.29, HBA 5, HBD 2, PSA 105.32, QED 0.21
Compound (SMILES): COC(=O)c1ccc(C2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: BRCFETUVTSSJSP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against recombinant human CD45 using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 292.29, ALogP 2.67, HBA 4, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): Cc1ccccc1-c1cc(-c2ccc(O)cc2)nc(N(C)CCc2ccccc2)c1
InChIKey: PNRRSDWBCUPCNL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.52, ALogP 6.11, HBA 3, HBD 1, PSA 36.36, QED 0.43
Compound (SMILES): Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2ccccc21
InChIKey: MDIRLWZOKMHIJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with L74V (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 356.32, ALogP 5.31, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: UICLKHCKXGFMBB-UVHMKAGCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 515.65, ALogP 6.9, HBA 5, HBD 2, PSA 105.32, QED 0.24
Compound (SMILES): O=C(O)CC/C=C(\c1ccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: SYUFSKPOVFADFD-RPPGKUMJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: IC50 = 3167 nM (pChEMBL 5.5)
Descriptors: MW 501.63, ALogP 6.51, HBA 5, HBD 2, PSA 105.32, QED 0.27
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1cccc(C2=N[C@@H](C(=O)NCCCCC3CCCCC3)CO2)c1
InChIKey: IUIKKXJIHSJKKO-FHGOPSEHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: Kd = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 531.7, ALogP 6.17, HBA 5, HBD 2, PSA 100.88, QED 0.28
Compound (SMILES): CC1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: DGCGMYNLCDVYMB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards cloned human Dopamine receptor D3 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 228.34, ALogP 3.4, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): c1ccc2c(CN3CCCCC3)c[nH]c2c1
InChIKey: HPKXPFRRVVWAPD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards cloned human Dopamine receptor D3 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 214.31, ALogP 3.15, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): CC(=O)Nc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: SBIZKLILLFBQJK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 413.37, ALogP 5.27, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): COc1cc2ccccc2cc1OC(=O)CC1CCN(Cc2ccccc2)CC1
InChIKey: UQIKQRCCSPBTRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human Dopamine receptor D2 (long) using [125I]iodosulpiride as radioligand
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.5, ALogP 5.06, HBA 4, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): CN(CCc1ccccc1)c1cc(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)n1
InChIKey: SEAGICQGKLIWII-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 396.49, ALogP 5.51, HBA 4, HBD 2, PSA 56.59, QED 0.45
Compound (SMILES): c1ccc(N2CCN(Cc3ccc[nH]3)CC2)cc1
InChIKey: DCDSVYQQSBWIRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]SCH-23390 radioligand from cloned human Dopamine receptor D2 in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 241.34, ALogP 2.34, HBA 2, HBD 1, PSA 22.27, QED 0.89
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OOEUHRGMLFVKQO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.28, ALogP 3.49, HBA 3, HBD 1, PSA 35.16, QED 0.66
Compound (SMILES): O=C(OCC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: PXPJPNJJCSZAJM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human Dopamine receptor D2 (long) using [125I]iodosulpiride as radioligand
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.85, ALogP 4.41, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: MHBUXFIHOVRGPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human Dopamine receptor D2 (long) using [125I]iodosulpiride as radioligand
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.46, ALogP 3.85, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)cc(N(CCc3ccccc3)Cc3ccccc3)n2)ccc1O
InChIKey: NNSHOBXASKSVQK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.62, ALogP 7.68, HBA 3, HBD 1, PSA 36.36, QED 0.25
Compound (SMILES): CCN(Cc1ccncc1)c1cc(-c2ccccc2)cc(-c2ccc(O)c(C)c2)n1
InChIKey: TZDQHXIZIDYOCH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 395.51, ALogP 5.85, HBA 4, HBD 1, PSA 49.25, QED 0.44
Compound (SMILES): COc1cc2ccccc2cc1C(=O)OCC1CCN(Cc2ccccc2)CC1
InChIKey: AZPBLAHLAZJEKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human Dopamine receptor D2 (long) using [125I]iodosulpiride as radioligand
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 389.5, ALogP 4.92, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): COc1cc2ccccc2cc1OCCC1CCN(Cc2ccccc2)CC1
InChIKey: PGECDPZDSONJJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human Dopamine receptor D2 (long) using [125I]iodosulpiride as radioligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.51, ALogP 5.53, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: ZEQLKYSQIAZNOS-NOLJZWGESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible Inhibition constants against IL-1 beta converting enzyme (ICE)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.45, ALogP 0.49, HBA 6, HBD 5, PSA 171.13, QED 0.33
Compound (SMILES): O=C(O)CCCC/C=C(/c1cccnc1)c1cccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)c1
InChIKey: LMSWDFLNAYPJJD-OGLMXYFKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 529.68, ALogP 7.29, HBA 5, HBD 2, PSA 105.32, QED 0.21
Compound (SMILES): O=C(O)CCCC/C=C(/c1ccc(C2=N[C@@H](C(=O)NCCCCC3CCCCC3)CO2)cc1)c1cccnc1
InChIKey: LTCQRNQPODCPAS-NHFJQHJOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.7, ALogP 6.17, HBA 5, HBD 2, PSA 100.88, QED 0.28
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(C2=N[C@H](C(=O)NCCCCC3CCCCC3)CO2)cc1)c1cccnc1
InChIKey: LTCQRNQPODCPAS-IMDLGZNOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: IC50 = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 531.7, ALogP 6.17, HBA 5, HBD 2, PSA 100.88, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: RRWSNCZYJCOEFX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor (InsR) tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.29, ALogP 4.5, HBA 5, HBD 3, PSA 105.82, QED 0.58
Compound (SMILES): Cc1nc(N)sc1CCN
InChIKey: LHVRFUVVRXGZPV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 157.24, ALogP 0.53, HBA 4, HBD 2, PSA 64.93, QED 0.66
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-CTWZREHQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 607.66, ALogP 4.49, HBA 7, HBD 2, PSA 124, QED 0.44
Compound (SMILES): C[C@H]1C2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-BKBNBNODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(N)(C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: DNCAZYRLRMTVSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonistic activity against mGluR2 was determined
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 209.2, ALogP 0.64, HBA 3, HBD 3, PSA 100.62, QED 0.68
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 583.64, ALogP 4.01, HBA 7, HBD 2, PSA 113.1, QED 0.47
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Cc4ccccc4)nc3n2)CC1
InChIKey: VVOJUAZROSTQRF-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 = 3300 nM (pChEMBL 5.480000019073486)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 544.53, ALogP 5.42, HBA 7, HBD 2, PSA 86.28, QED 0.37
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 kidney Aldehyde reductase, for experiment 1
Measurement: IC50 = 100000 nM (pChEMBL 4)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 607.66, ALogP 4.29, HBA 7, HBD 2, PSA 124, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: SJQBHPJLLIJASD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, ERK2 enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.02, ALogP 5.26, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CCCC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: WBDKIGZDBBNHLW-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 = 2700 nM (pChEMBL 5.570000171661377)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [35S]-labeled SH2-GST Src binding to phospho-PDGF receptor intracellular domain
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [35S]-labeled SH2-GST Src binding to phospho-PDGF receptor intracellular domain
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src protein.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
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: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor in striatum membranes of guinea-pig brain 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): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1N(C)C2
InChIKey: RQOGVFZHGMQLBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity towards 5-HT4 receptor in striatum membranes of guinea-pig brain 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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 583.64, ALogP 4.01, HBA 7, HBD 2, PSA 113.1, QED 0.47
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(C)cccc3C)c(N)nc2n1
InChIKey: MAHHICHAEAGUTG-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 = 450 nM (pChEMBL 6.349999904632568)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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]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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [35S]-labeled SH2-GST Src binding to phospho-PDGF receptor intracellular domain
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity was determined against human Phosphodiesterase 4 isoform using a construct representing the common region of spliced variants expressed as a GST-fusion protein in Sf 9 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
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: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: The concentration required to achieve 50% inhibition against prolyl endopeptidase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1098.73
Compound (SMILES): CC(=O)NC(C(=O)O)[C@@H]1CCC(=C2SCCCS2)C1
InChIKey: HKWKGXXRAPZOMQ-BFHBGLAWSA-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 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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined towards opioid receptor kappa 1 using [3H]U-69593 as radioligand
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant CA3 by stopped flow CO2 hydrase assay
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
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-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 7.56 nM (pChEMBL 8.119999885559082)
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), 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 = 119.28 nM (pChEMBL 6.920000076293945)
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-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 15.29 nM (pChEMBL 7.820000171661377)
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), 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 = 107.7 nM (pChEMBL 6.96999979019165)
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), 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 = 503.2 nM (pChEMBL 6.300000190734863)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [35S]-labeled SH2-GST Src binding to phospho-PDGF receptor intracellular domain
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined towards opioid receptor kappa 1 using [3H]U-69593 as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined towards opioid receptor kappa 1 using [3H]U-69593 as radioligand
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined towards opioid receptor kappa 1 using [3H]U-69593 as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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), 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 = 125.55 nM (pChEMBL 6.900000095367432)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [35S]-labeled SH2-GST Src binding to phospho-PDGF receptor intracellular domain
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [35S]-labeled SH2-GST Src binding to phospho-PDGF receptor intracellular domain
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined towards opioid receptor kappa 1 using [3H]U-69593 as radioligand
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
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-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 3.72 nM (pChEMBL 8.430000305175781)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
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: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity of the Compound for Dopamine D1 receptor in rat striatal membrane was determined in vitro using Dopamine Antagonist [3H]SCH-23390 as ligand.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity of the Compound for Dopamine D1 receptor in rat striatal membrane was determined in vitro using Dopamine Antagonist [3H]SCH-23390 as ligand.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
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), 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 = 42.41 nM (pChEMBL 7.369999885559082)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [35S]-labeled SH2-GST Src binding to phospho-PDGF receptor intracellular domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: in vitro low binding affinity was determined on human Dopamine receptor D4 expressed in chinese hamster ovary(CHO) K-1 cells using [3H]spiperone as radioligand.
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined towards opioid receptor kappa 1 using [3H]U-69593 as radioligand
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined towards opioid receptor kappa 1 using [3H]U-69593 as radioligand
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.43, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C1CC2(CCCC2)CCN1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: BYHQOSOPNSLUAD-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 = 87.55 nM (pChEMBL 7.059999942779541)
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(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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [35S]-labeled SH2-GST Src binding to phospho-PDGF receptor intracellular domain
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity of the Compound for Dopamine D1 receptor in rat striatal membrane was determined in vitro using Dopamine Antagonist [3H]SCH-23390 as ligand.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
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-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 408.37, ALogP 4.42, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 8849.9 nM (pChEMBL 5.050000190734863)
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), 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 = 29.25 nM (pChEMBL 7.53000020980835)
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-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 8.74 nM (pChEMBL 8.0600004196167)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 463.52, ALogP 3.58, HBA 5, HBD 3, PSA 111.73, QED 0.31
Compound (SMILES): O=C1CC2(CCCC2)C(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: PBOALASTYPPBPW-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 = 3.11 nM (pChEMBL 8.510000228881836)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 490.44, ALogP 5.28, HBA 6, HBD 3, PSA 95.07, 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 B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of N-terminal 6His-tagged human aldose reductase expressed in Escherichia coli BL21(DE3) mediated NADPH linked pyridine-3-aldehyde reduction
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src 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: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 504.47, ALogP 5.67, HBA 6, HBD 3, PSA 95.07, QED 0.37
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccc(C(F)(F)F)cc4)nc3n2)CC1
InChIKey: PFCYMLKAPXNHFU-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 633.51, ALogP 6.71, HBA 7, HBD 3, PSA 98.31, QED 0.19
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: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1106.34
Compound (SMILES): CC(C)NC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: MEGWJRRCEUYDCB-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 = 19 nM (pChEMBL 7.71999979019165)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using biotinylated-PTP1B (Tyr66) as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccc(Br)cc4)nc3n2)CC1
InChIKey: NCBRFZSXMXIOAD-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 = 33 nM (pChEMBL 7.480000019073486)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 476.41, ALogP 4.89, HBA 6, HBD 3, PSA 95.07, QED 0.41
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 porcine kidney renin
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 831.07, ALogP 4.09, HBA 9, HBD 8, PSA 229.66, QED 0.08
Compound (SMILES): O=C1CC2(C=CN1CCN1CCN(c3ccccc3Cl)CC1)CCCC2
InChIKey: XOSAFCKSDPJGTM-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 = 53.93 nM (pChEMBL 7.269999980926514)
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: 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 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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 607.39, ALogP 6.28, HBA 6, HBD 3, PSA 95.07, QED 0.25