lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OOEUHRGMLFVKQO-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 418.28, ALogP 3.49, HBA 3, HBD 1, PSA 35.16, QED 0.66
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant MCH3 (unknown origin) pre-incubated for 30 mins before Acetyl-Asp-Glu-Val-Asp-amino-4-methylcoumarin substrate addition measured 1 hr after substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.45, ALogP 0.49, HBA 6, HBD 5, PSA 171.13, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: RRWSNCZYJCOEFX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase activity assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 157.24, ALogP 0.53, HBA 4, HBD 2, PSA 64.93, QED 0.66
Compound (SMILES): C[C@H]1C2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-BKBNBNODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 209.2, ALogP 0.64, HBA 3, HBD 3, PSA 100.62, QED 0.68
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 2
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): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: SJQBHPJLLIJASD-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: DRUGMATRIX: Thromboxane Synthetase enzyme inhibition (substrate: PGH2)
Measurement: IC50 = 4927 nM (pChEMBL 5.309999942779541)
Descriptors: MW 351.02, ALogP 5.26, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(C(N)=O)cc31)[C@@H]2C
InChIKey: NBEPKKBOGWVFFT-HQWCKNPASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from Opioid receptor delta 1 of guinea pig brain membranes
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
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), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
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): 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 against Phosphodiesterase 4A (PDE4)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: The concentration required to achieve 50% inhibition against Matrix metalloprotease-2
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 301.43, ALogP 2.46, HBA 4, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1
InChIKey: VPPJLAIAVCUEMN-GFCCVEGCSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A by stopped flow CO2 hydrase assay
Measurement: Ki = 4565 nM (pChEMBL 5.340000152587891)
Descriptors: MW 250.3, ALogP 0.45, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: JBWGJAYPUVCZHV-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 = 10.14 nM (pChEMBL 7.989999771118164)
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(F)ccc2Cl)CC1
InChIKey: BQIVUTQNTYCGLI-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 = 0.18 nM (pChEMBL 9.739999771118164)
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-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 414.94, ALogP 3.04, HBA 5, HBD 0, PSA 67.65, QED 0.71
Compound (SMILES): Cc1ccc(Cl)c(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: MIFOAIQVLLADSX-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 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 403.95, ALogP 3.48, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1
InChIKey: PWWDCRQZITYKDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 expressed in CHO cells using [3H]Naltrindole as radioligand
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
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: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
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: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): O=C1CC2(CCCC2)CCN1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: RBBPCEWGOONAPO-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 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 410.39, ALogP 4.3, HBA 3, HBD 0, PSA 26.79, QED 0.74
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 high 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 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): O=C1CC2(CCCC2)CCN1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: BYHQOSOPNSLUAD-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 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 375.94, ALogP 3.64, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 369.51, ALogP 3.12, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): O=C1CC2(CCCC2)C(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: PBOALASTYPPBPW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 410.35, ALogP 3.43, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): Cc1cc(C)c(C)c(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1C
InChIKey: NNYHIJGVHOAIGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 392.51, ALogP 4.43, HBA 5, HBD 3, PSA 105.82, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: VOPNWXZDJKCCRE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): O=C1CC2(C=CN1CCN1CCN(c3ccccc3Cl)CC1)CCCC2
InChIKey: XOSAFCKSDPJGTM-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 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 373.93, ALogP 3.77, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(=N)C(OC)=C3O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C
InChIKey: FJZWVTQJLJAQAE-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.5, ALogP 3.3, HBA 12, HBD 4, PSA 187.17, QED 0.35
Compound (SMILES): Cc1cccc(C)c1-c1cc2cnc(N)nc2nc1NC(=O)NC(C)(C)C
InChIKey: GQMZTFFTTCUZAW-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.45, ALogP 3.81, HBA 5, HBD 3, PSA 105.82, QED 0.64
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)Nc3ccccc3)nc2n1
InChIKey: LYJIVFCOOJRVBF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.51, ALogP 7.18, HBA 6, HBD 3, PSA 95.07, QED 0.17
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: GCTRVFZGBTUDPW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 504.47, ALogP 5.67, HBA 6, HBD 3, PSA 95.07, QED 0.29
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: ULIJLYCJYRQKBG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 518.49, ALogP 6.06, HBA 6, HBD 3, PSA 95.07, QED 0.3
Compound (SMILES): NC1=CC(=O)c2ccc(-c3ccccn3)nc2C1=O
InChIKey: UMMNKCUSQIKSGP-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 251.25, ALogP 1.37, HBA 5, HBD 1, PSA 85.94, QED 0.83
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: VKLJXWNPKZRZMV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 392.42, ALogP 4.41, HBA 6, HBD 2, PSA 103.59, QED 0.52
Compound (SMILES): NC1=CC(=O)c2cccnc2C1=O
InChIKey: QHJBNEFEIDZZCN-UHFFFAOYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of human CSE using L-Cys as the substrate by tandem well based HTS assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 174.16, ALogP 0.3, HBA 4, HBD 1, PSA 73.05, QED 0.61
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC(C)(C)C)nc3n2)CC1
InChIKey: PAZDFSJAERQBCY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 545.52, ALogP 4.97, HBA 7, HBD 3, PSA 98.31, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CN)[C@@H](C)O)C(N)=O
InChIKey: YPFNACALNKVZNK-MFNIMNRCSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 1132.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: PJPBVOAEXHKPAB-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: SUFMHSFGODDLKI-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 15850 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.6, ALogP 7.55, HBA 2, HBD 0, PSA 18.46, QED 0.36
Compound (SMILES): COc1cc(CCN)c(OC)cc1Br
InChIKey: YMHOBZXQZVXHBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 260.13, ALogP 1.97, HBA 3, HBD 1, PSA 44.48, QED 0.9
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WLWNRAWQDZRXMB-QBPKDAKJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of heparin-binding HB-EGF shedding
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 424.43, ALogP -0.56, HBA 8, HBD 5, PSA 156.63, QED 0.32
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
InChIKey: ZTUSXMMVBQJSJX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (Ki)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.53, ALogP 5.14, HBA 6, HBD 1, PSA 83.39, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-DDHJBXDOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of heparin-binding HB-EGF shedding
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
InChIKey: GTATVXRFYOQYFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 357.43, ALogP 2.39, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: LIUNMFCWFYFUGQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor type 1 in rabbit aorta binding assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 524.65, ALogP 5.44, HBA 6, HBD 1, PSA 93.95, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: GUTCYOKMCPFRGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards human peroxidase proliferator activated receptor alpha (hPPARalpha)
Measurement: IC50 = 4086 nM (pChEMBL 5.389999866485596)
Descriptors: MW 408.48, ALogP 4.17, HBA 6, HBD 1, PSA 81.43, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(O)c(O)c2)n1
InChIKey: ZCMFEWUYBFMLIN-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22692
Assay: The compound was tested for binding affinity against Insulin-like growth factor binding protein 4
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 341.27, ALogP 1.99, HBA 7, HBD 5, PSA 148.18, QED 0.36
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WLWNRAWQDZRXMB-YLFCFFPRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of heparin-binding HB-EGF shedding
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 424.43, ALogP -0.56, HBA 8, HBD 5, PSA 156.63, QED 0.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: PJPBVOAEXHKPAB-PMACEKPBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): c1ccc(-c2c[nH]c(CN3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: YLPJQEDKFKCTSE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D4 in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 317.44, ALogP 4, HBA 2, HBD 1, PSA 22.27, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): O=C(O)C(O)c1ccco1
InChIKey: RTLDJXGEOSVJEX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 142.11, ALogP 0.4, HBA 3, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): Nc1cccc2ccccc12
InChIKey: RUFPHBVGCFYCNW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 143.19, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): O=C(O)[C@@H](O)c1ccccc1
InChIKey: IWYDHOAUDWTVEP-ZETCQYMHSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 0.8, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): C(#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1)c1ccccc1
InChIKey: VZNBDFOHHGDJKC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D4 in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 341.46, ALogP 3.74, HBA 2, HBD 1, PSA 22.27, QED 0.73
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.56
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 121.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.51
Compound (SMILES): COc1cc(-n2ccc3c4c(N)nc(N)nc4nc(=O)c-3c2)cc(OC)c1OC
InChIKey: PBZONEKKFAKAJA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 4279.57 nM (pChEMBL 5.369999885559082)
Descriptors: MW 394.39, ALogP 1.47, HBA 10, HBD 2, PSA 140.4, QED 0.49
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl
InChIKey: DJRKCQFSAXVEED-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.2, ALogP 3.25, HBA 4, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YFXAPTTTXDTWSV-QBPKDAKJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of heparin-binding HB-EGF shedding
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 408.43, ALogP -0.69, HBA 7, HBD 5, PSA 147.4, QED 0.33
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: LQZDEWIIFWHTLX-BRSBDYLESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of heparin-binding HB-EGF shedding
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 438.46, ALogP -0.77, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
InChIKey: IEWAGORIVPFRDB-FBHWMOSWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 654.83, ALogP 0.65, HBA 9, HBD 5, PSA 183.6, QED 0.13
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: IRYFCWPNDIUQOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 356.44, ALogP 3.62, HBA 4, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): Oc1cc2c(cc1Cl)CCNC2c1ccccc1
InChIKey: VXQGSKLYCJFAKI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 247.17 nM (pChEMBL 6.610000133514404)
Descriptors: MW 259.74, ALogP 3.28, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: RCSLUNOLLUVOOG-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.88, ALogP 4.52, HBA 3, HBD 1, PSA 23.96, QED 0.65
Compound (SMILES): C#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1
InChIKey: VOPNYIHLMCVSPL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D4 in CHO cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 265.36, ALogP 2.32, HBA 2, HBD 1, PSA 22.27, QED 0.86
Compound (SMILES): N#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1
InChIKey: IKBANCXZZJPIEB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D4 in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 266.35, ALogP 2.21, HBA 3, HBD 1, PSA 46.06, QED 0.93
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: GOQIUYAAAGKJRE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Thymidylate synthase of Escherichia coli (Ki)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.53, ALogP 4.12, HBA 6, HBD 1, PSA 83.39, QED 0.45
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
InChIKey: QKICWELGRMTQCR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Binding affinity to NSD1 (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 319.88, ALogP 4.81, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): Cc1c(C2CCN(CCc3ccccc3)CC2)noc1-c1ccc(Cl)cc1
InChIKey: QDMAKDIDFJTXEL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.92, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.57
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)noc1C1CCN(CCc2ccccc2)CC1
InChIKey: CCWCGSVNRVVPNM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.92, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.57
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)O
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
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): 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 K101E (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.32, ALogP 5.31, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): c1ccc2c(CN3CCCCC3)c[nH]c2c1
InChIKey: HPKXPFRRVVWAPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 214.31, ALogP 3.15, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): c1ccc(N2CCN(Cc3ccc[nH]3)CC2)cc1
InChIKey: DCDSVYQQSBWIRG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D4 in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.28, ALogP 3.49, HBA 3, HBD 1, PSA 35.16, QED 0.66
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 30 mins before Acetyl-Asp-Glu-Val-Asp-amino-4-methylcoumarin substrate addition measured 1 hr after substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.45, ALogP 0.49, HBA 6, HBD 5, PSA 171.13, QED 0.33
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cccn2)CC1
InChIKey: QLTFJNWRBMIGIS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro binding activity against opioid receptor mu using [3H]DAGO) as radioligand
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 384.48, ALogP 2.33, HBA 6, HBD 0, PSA 67.67, QED 0.69
Compound (SMILES): COc1c(Cl)cc(Cl)c(O)c1C(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: MGAAQQVYULJSPC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.22, ALogP 4.57, HBA 5, HBD 2, PSA 65.04, QED 0.62
Compound (SMILES): Cc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(C)cc2)cc1
InChIKey: AODIREMJPSRUGT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 550.92, ALogP 7.82, HBA 4, HBD 4, PSA 48.12, QED 0.09
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1
InChIKey: BBJIQUPJSOZDPW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against human c-Src Kinase was measured using ELISA assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 487.39, ALogP 5.27, HBA 7, HBD 1, PSA 79.64, QED 0.43
Compound (SMILES): c1ccc(-c2ccc(Cc3noc(CCc4c[nH]cn4)n3)cc2)cc1
InChIKey: OBPHQDBDSVACGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 330.39, ALogP 3.84, HBA 4, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): Clc1ccc(Cc2csc(CCc3c[nH]cn3)n2)cc1
InChIKey: BYPPCUMAIXZHRL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.82, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Cc1nc(O)c2c(ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s4)cc32)n1
InChIKey: HUVYGVTXIYXRCU-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The compound was tested for inhibitory activity against thymidylate synthase (purified recombinant human gene) from Escherichia coli
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 494.53, ALogP 3.52, HBA 8, HBD 5, PSA 161.74, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)/C=C/C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: FZSBUWFQCVZMET-INGRARMMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 720.95, ALogP 5.09, HBA 7, HBD 6, PSA 166.09, QED 0.12
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCC(O)CC2)nc1OCCOc1ncc(Br)cn1
InChIKey: RUOMKRIFLYCNKZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin B receptor (ETB-receptor) in rat cerebellum membranes
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 729.65, ALogP 5.35, HBA 12, HBD 2, PSA 158.12, QED 0.18
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCOCC3)cccc12
InChIKey: JBLYPSMORDNFBP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 476.6, ALogP 0.47, HBA 6, HBD 3, PSA 143.35, QED 0.27
Compound (SMILES): CO[C@@H]1CC2C[C@@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1N2C
InChIKey: BLHLYSLDSMMWFB-XXOVLCBWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit binding of [3H]WIN-35428 to dopamine transporter in rat caudate putamen
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 371.91, ALogP 4.7, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZKDGARQABNKZEA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.62, ALogP 2.19, HBA 4, HBD 3, PSA 130.88, QED 0.3
Compound (SMILES): CO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccccc3)CC1N2C
InChIKey: ODOVOZRQRRUTGF-MAHYXTOZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit binding of [3H]WIN-35428 to dopamine transporter in rat caudate putamen
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 337.46, ALogP 4.04, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): N=C(N)NCCCC(NS(=O)(=O)c1cccc2ccccc12)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: PURSXEVTAUPBFJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 507.66, ALogP 3.16, HBA 4, HBD 4, PSA 128.38, QED 0.2
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2C1COC(COP(=O)(O)O)C(OP(=O)(O)O)C1
InChIKey: NOPLFWLKJAVVPL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythrocyte ghosts
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 473.7, ALogP 0.44, HBA 10, HBD 5, PSA 198.38, QED 0.27
Compound (SMILES): CNc1ncnc2c1ncn2C1COC(COP(=O)(O)O)C(OP(=O)(O)O)C1
InChIKey: JAOJJWGDZVGRSB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythrocyte ghosts
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 439.26, ALogP -0.21, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): Clc1ccc(Cc2n[nH]c(CCc3c[nH]cn3)n2)cc1
InChIKey: FAJSDCZMAYETNB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 287.75, ALogP 2.56, HBA 3, HBD 2, PSA 70.25, QED 0.76
Compound (SMILES): Cn1nc(CCc2c[nH]cn2)nc1Cc1ccc(Cl)cc1
InChIKey: VWRQXBDABNGAPY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 301.78, ALogP 2.57, HBA 4, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): Clc1ccc(Cc2nnc(CCc3c[nH]cn3)s2)cc1
InChIKey: TZAAGJJAQACXCF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 304.81, ALogP 3.29, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCCCCOP(=O)(O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1
InChIKey: CVANKHGHDKEDOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration that reduces HIV-induced cytopathic effect by 50% was determined by reverse transcriptase (RT) assay.
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 528.63, ALogP 5.91, HBA 7, HBD 2, PSA 119.85, QED 0.12
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CC4CCCC(C4)C3)cccc12
InChIKey: DQTWPDHYBGBLIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.7, ALogP 2.25, HBA 5, HBD 3, PSA 134.12, QED 0.27
Compound (SMILES): CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: PXJYHBGLVOUKAU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 445.59, ALogP 1.8, HBA 4, HBD 3, PSA 130.88, QED 0.32
Compound (SMILES): CCCCN(C)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: CKKHVYHNSRGHEX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.58, ALogP 1.8, HBA 4, HBD 3, PSA 130.88, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)CCC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(CN)cc1
InChIKey: ULAJEDUFIBVCKQ-BKWCAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 752.01, ALogP 4.78, HBA 8, HBD 7, PSA 192.11, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)CCC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: PHRXLALWPXIWSH-ZZACBYDUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 722.97, ALogP 5.32, HBA 7, HBD 6, PSA 166.09, QED 0.11