lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)/C=C/c1nc(CSCc2cccc(C(=O)O)c2)ccc1OCCCCc1ccccc1
InChIKey: AYQLHLVAMFCCJH-FYWRMAATSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]LTB4.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 477.58, ALogP 5.71, HBA 5, HBD 2, PSA 96.72, QED 0.24
Compound (SMILES): COc1cc(Cl)ccc1C(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OQGUDXJTEBRIEF-NRFANRHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 502.79, ALogP 5.45, HBA 3, HBD 1, PSA 66.84, QED 0.44
Compound (SMILES): C(#Cc1ccccc1)CNC1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: RPKMLNVDNHGOBL-WLHGVMLRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-SKF-10047 binding to sigma receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 304.44, ALogP 3.29, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CC(=O)CCP(=O)(O)CCCN
InChIKey: IAGPVHRXRZLILV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 193.18, ALogP 0.58, HBA 3, HBD 2, PSA 80.39, QED 0.6
Compound (SMILES): NCCCP(=O)(O)C(O)c1ccccc1
InChIKey: QQRKQWHTJAJGJJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 229.22, ALogP 1.3, HBA 3, HBD 3, PSA 83.55, QED 0.66
Compound (SMILES): CC(=O)SCC(C)C(=O)Nc1ccccc1
InChIKey: POOHUDYDBYYUQO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against Angiotensin I converting enzyme (ACE) from bovine kidney
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 237.32, ALogP 2.54, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cc[n+]([O-])cc2C)c1
InChIKey: GCKSBSFXCIFECX-IGBPDSSZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 592.83, ALogP 7.01, HBA 3, HBD 2, PSA 75.07, QED 0.12
Compound (SMILES): CP(=O)(O)CC(CN)c1ccc(Cl)cc1
InChIKey: FPSHIRLRKJJOJC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 247.66, ALogP 2.28, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): CC(=O)c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: FDJSGXRROVCWFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [125I]iodoproxyfan from rat histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 244.29, ALogP 2.62, HBA 3, HBD 1, PSA 54.98, QED 0.63
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: WUBWNVGFRGMGJW-FQEVSTJZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 543.27, ALogP 5.64, HBA 3, HBD 1, PSA 74.68, QED 0.4
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: QCGDOIKAQNMZHY-NRFANRHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 522.23, ALogP 6.49, HBA 2, HBD 2, PSA 69.64, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccccc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: QAPKQYJHQHTBMD-HORXMJMVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-SKF-10047 binding to sigma receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 396.53, ALogP 5.4, HBA 2, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): Cc1nnc(C)n1N
InChIKey: MIIKMZAVLKMOFM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 112.14, ALogP -0.39, HBA 4, HBD 1, PSA 56.73, QED 0.46
Compound (SMILES): NCCCP(=O)(O)CC(O)CNC(=O)c1ccccc1C(N)=O
InChIKey: IUWCWXRXWLNNKT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.32, ALogP -0.5, HBA 5, HBD 5, PSA 155.74, QED 0.38
Compound (SMILES): NCC(=O)CP(=O)(O)CC1CCCCC1
InChIKey: GPDYVGNGRTYBNB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 233.25, ALogP 1.36, HBA 3, HBD 2, PSA 80.39, QED 0.7
Compound (SMILES): O=C(O)CCC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: WYHCBWCUGVVHSJ-CAPFRKAQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki ~ 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 331.37, ALogP 2.85, HBA 5, HBD 3, PSA 107.8, QED 0.27
Compound (SMILES): CO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: VCJCJIKWNXQAAJ-BXVZCJGGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 526.52, ALogP 5.82, HBA 4, HBD 0, PSA 45.14, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(CNC(C)=O)C2
InChIKey: QOQKAIZKMYEETA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 205.26, ALogP 1.47, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(CSCc3ccccc3C(=O)O)nc2/C=C/C(=O)O)cc1
InChIKey: WYWILMKCRSVBHU-CZIZESTLSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]LTB4.
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 563.72, ALogP 7.28, HBA 6, HBD 2, PSA 105.95, QED 0.12
Compound (SMILES): CN(C(=O)/C=C/c1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YHEPMIWHGHQJJR-IQLHMRJMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-SKF-10047 binding to sigma receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.46, ALogP 3.82, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: SGUDGGAFQBVOGO-QWOTVYCCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 2022.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)C/C=C/CNC(=O)C/C=C/CNC(=O)CCCCC(=O)C(CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: AZJJCKYIZGOVJB-SWVKRCEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1550.82
Compound (SMILES): C[C@H](Cc1ccccc1)NC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1
InChIKey: LHWFFKQEXHJCEB-ZADIWHOSSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Concentration required to inhibit 50% of the cultured colonies of H-Ras-Fcells. 
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 659.79, ALogP 5.6, HBA 6, HBD 3, PSA 125.65, QED 0.13
Compound (SMILES): C[C@@H](Cc1ccccc1)NC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1
InChIKey: LHWFFKQEXHJCEB-IVUOSGLUSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Concentration required to inhibit 50% of the cultured colonies of H-Ras-Fcells. 
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 659.79, ALogP 5.6, HBA 6, HBD 3, PSA 125.65, QED 0.13
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: PMCDDRWLWPNHRA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 247.25, ALogP 2.33, HBA 4, HBD 1, PSA 81.05, QED 0.48
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: XZTXNBROXZPDOS-FQEVSTJZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 541.66, ALogP 6.75, HBA 2, HBD 1, PSA 57.61, QED 0.36
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccnc(C(=O)O)c2)c1
InChIKey: ODDJTAKPEOHVSY-WUXOVTSDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 606.81, ALogP 7.16, HBA 4, HBD 3, PSA 98.32, QED 0.17
Compound (SMILES): NCC(=O)CP(=O)(O)CC1CC1
InChIKey: YROYKGSSVGGPCM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 191.17, ALogP 0.19, HBA 3, HBD 2, PSA 80.39, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)O)c(OC)c1
InChIKey: PTVNOQLNJZIDQM-QFIPXVFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 498.37, ALogP 4.8, HBA 4, HBD 1, PSA 76.07, QED 0.46
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(CSc3cccc(N)c3)nc2/C=C/C(=O)O)cc1
InChIKey: LRFDSVGTKWZFOF-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 520.7, ALogP 7.02, HBA 6, HBD 2, PSA 94.67, QED 0.09
Compound (SMILES): CCCCP(=O)(O)CC(C)(O)CN
InChIKey: ZLMXUPUEJBWVFB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 209.23, ALogP 0.77, HBA 3, HBD 3, PSA 83.55, QED 0.56
Compound (SMILES): NC[C@H](O)CP(=O)(O)Cc1ccccc1
InChIKey: XLEZOJURISRRBU-JTQLQIEISA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.22, ALogP 0.78, HBA 3, HBD 3, PSA 83.55, QED 0.65
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccnc(C#N)c2)c1
InChIKey: WUHMQUJTRUENHR-IGBPDSSZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 587.81, ALogP 7.33, HBA 4, HBD 2, PSA 84.81, QED 0.2
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccnc(C(C)(C)O)c2)c1
InChIKey: FQOUKXJHARBDTJ-LROMOASZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 620.88, ALogP 7.69, HBA 4, HBD 3, PSA 81.25, QED 0.16
Compound (SMILES): COC(=O)c1cc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)ccn1
InChIKey: IUFSGUYOMNJNGQ-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 620.84, ALogP 7.25, HBA 5, HBD 2, PSA 87.32, QED 0.14
Compound (SMILES): NCC(O)CP(=O)(O)Cc1ccccc1
InChIKey: XLEZOJURISRRBU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 229.22, ALogP 0.78, HBA 3, HBD 3, PSA 83.55, QED 0.65
Compound (SMILES): CCOC(OCC)P(=O)(O)CC(CN)c1ccc(Cl)cc1
InChIKey: RUXNGYAPBMVEBP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 335.77, ALogP 3.01, HBA 4, HBD 2, PSA 81.78, QED 0.54
Compound (SMILES): CC(C)(C)C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: NDLRWWCBKDOOCC-OBVNSNDASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 315.42, ALogP 4.04, HBA 4, HBD 2, PSA 70.5, QED 0.35
Compound (SMILES): Nc1cccc([S+]([O-])Cc2ccc(OCCCCCCCCc3ccc(F)cc3)c(/C=C/C(=O)O)n2)c1
InChIKey: LCWVJORRLCOLKR-FBMGVBCBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 524.66, ALogP 6.17, HBA 5, HBD 2, PSA 108.5, QED 0.11
Compound (SMILES): O=C(CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)NCC1(c2ccccc2)CCCC1
InChIKey: RBPBEGQBSIAIKS-LHEWISCISA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Concentration required to inhibit 50% of the cultured colonies of H-Ras-Fcells. 
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 699.85, ALogP 6.48, HBA 6, HBD 3, PSA 125.65, QED 0.11
Compound (SMILES): O=C(CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)NCC1(c2ccccc2)CC1
InChIKey: WOZVVFKBCBNPBT-BHVANESWSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Concentration required to inhibit 50% of the cultured colonies of H-Ras-Fcells. 
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 671.8, ALogP 5.7, HBA 6, HBD 3, PSA 125.65, QED 0.12
Compound (SMILES): O=C1Sc2cc([N+](=O)[O-])ccc2C(=O)N2CSCC12
InChIKey: VMAUMRNBAITZRR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of the 3'-processing activity of HIV-1 integrase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.33, ALogP 1.74, HBA 6, HBD 0, PSA 80.52, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)C1CC2CCCCC2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: KWJAFFUEDWUZAR-BTEMOFKQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding activity against HIV-1 Protease
Measurement: IC50 < 2.7 nM (pChEMBL 8.569000244140625)
Descriptors: MW 649.83, ALogP 3.04, HBA 7, HBD 5, PSA 163.09, QED 0.22
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2nc3ccccn3c12
InChIKey: JHTRSVKUCQEETB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 292.3, ALogP 1.39, HBA 5, HBD 1, PSA 72.16, QED 0.61
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: HXWKNPQOEBPOOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 322.32, ALogP 1.39, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: GBGNQOSPNHQALW-CEWIDEQNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in wild type NL4-3 virus
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 730.18, ALogP 3.87, HBA 9, HBD 4, PSA 140.4, QED 0.17
Compound (SMILES): Nc1ccc(-c2cc(=O)c3cccc(N)c3o2)cc1
InChIKey: CVYYMAGFKTYJAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of in vitro activity of EGFr enzyme from A431 cells in presence of 5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 2.62, HBA 4, HBD 2, PSA 82.25, QED 0.65
Compound (SMILES): Nc1cccc([S+]([O-])Cc2ccc(OCCCCCCCCc3ccccc3)c(/C=C/C(=O)O)n2)c1
InChIKey: MIQSQBSTRUREAG-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.67, ALogP 6.03, HBA 5, HBD 2, PSA 108.5, QED 0.11
Compound (SMILES): Nc1cccc(SCc2ccc(OCCCCCCCCc3ccccc3)c(/C=C/C(=O)O)n2)c1
InChIKey: TVIGXFKRYDKKPC-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 490.67, ALogP 7.02, HBA 5, HBD 2, PSA 85.44, QED 0.1
Compound (SMILES): CCC(=O)NCC1CCCc2ccc(OC)cc21
InChIKey: IITITOBMRLGGSI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 247.34, ALogP 2.64, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CP(=O)(O)CC(O)(CN)c1ccc(Cl)cc1
InChIKey: PFQOCXXLXHEBJJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 263.66, ALogP 1.39, HBA 3, HBD 3, PSA 83.55, QED 0.72
Compound (SMILES): CCCCP(=O)(O)CC(O)(CN)c1ccc(Cl)cc1
InChIKey: KHMHPHVZKJRYNS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 305.74, ALogP 2.56, HBA 3, HBD 3, PSA 83.55, QED 0.68
Compound (SMILES): CCCCCCCCCCCCOc1ccc(C[S+]([O-])c2ccccc2C(=O)O)nc1/C=C/C(=O)O
InChIKey: MFCNKLHPTUSESB-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 515.67, ALogP 6.49, HBA 5, HBD 2, PSA 119.78, QED 0.13
Compound (SMILES): O/N=C(/c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1.O=C(O)/C=C\C(=O)O
InChIKey: BIIQQIRSOCKKOA-IZUXXJOMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 285.35, ALogP 3.01, HBA 4, HBD 2, PSA 70.5, QED 0.36
Compound (SMILES): CCCCC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: XNRFVQLWNJQLSM-NEEYQBGOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 315.42, ALogP 4.18, HBA 4, HBD 2, PSA 70.5, QED 0.3
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1cccc(Cl)c1
InChIKey: CSIZJRJOWXGEKB-NRFANRHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 472.77, ALogP 5.44, HBA 2, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: FIGYBSUGANAILY-NRFANRHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 507.21, ALogP 6.09, HBA 2, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): O=C(CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)NCC1(c2ccccc2)CCC1
InChIKey: HNXRTWHXWCHGID-QNGWXLTQSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Concentration required to inhibit 50% of the cultured colonies of H-Ras-Fcells. 
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 685.83, ALogP 6.09, HBA 6, HBD 3, PSA 125.65, QED 0.12
Compound (SMILES): CC(=N)NCCSCC[C@H](N)C(=O)O
InChIKey: MOLOJNHYNHBPCW-ZETCQYMHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human Inducible nitric oxide synthase.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 219.31, ALogP 0.11, HBA 4, HBD 4, PSA 99.2, QED 0.28
Compound (SMILES): CCCC1CCCCC/C(N)=N\1
InChIKey: BZENTSGGWFZIDS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human Inducible nitric oxide synthase.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 168.28, ALogP 2.48, HBA 2, HBD 1, PSA 38.38, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1
InChIKey: LNRMJBWADUSJTA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human Inducible nitric oxide synthase.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 263.34, ALogP 2.42, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): COc1ccnc(N)c1
InChIKey: QPHBCOSULYSASF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human Inducible nitric oxide synthase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 124.14, ALogP 0.67, HBA 3, HBD 1, PSA 48.14, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1[C@H](N(C)CCc2ccccc2)C=C(C(=O)O)C[C@@H]1N
InChIKey: JGHGNWBFWJQGDZ-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.42, ALogP 0.78, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: LLRKKARNQCFJDO-NKBKYVEPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in wild type NL4-3 virus
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 695.74, ALogP 3.21, HBA 9, HBD 4, PSA 140.4, QED 0.18
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccncc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: LJMLRDFXBGZNOB-WZXFIOQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease from wild-type NL4-3 virus
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): CCCOc1c(N(C)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)ccc(OC)c1COc1cccc2ccc(C)nc12
InChIKey: QHVBUVLIEWZMCM-LDADJPATSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 621.66, ALogP 6.73, HBA 6, HBD 1, PSA 89.99, QED 0.18
Compound (SMILES): Nc1ccc(-c2cc(=O)c3c(O)c(N)ccc3o2)cc1
InChIKey: WICZCOUMEPIGLY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of in vitro activity of EGFr enzyme from A431 cells in presence of 5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 3, PSA 102.48, QED 0.46
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2ccccc2Oc2ccccc2)cc1
InChIKey: YSBLAMMVGJWBLG-QGXKGNFASA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 500.68, ALogP 7.18, HBA 4, HBD 2, PSA 59.59, QED 0.29
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc2ccccc2c1
InChIKey: LFMMKOQRKPJBIG-HSZRJFAPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against Cholecystokinin type A receptor in pancreatic acinar cell
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.58, ALogP 5.01, HBA 3, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1cccc(C)c1
InChIKey: MJFWJRHZFCTBNY-MHZLTWQESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.67, ALogP 6.42, HBA 2, HBD 3, PSA 77.23, QED 0.25
Compound (SMILES): O=[N+]([O-])c1cc[n+]([O-])c(NCCc2c[nH]cn2)c1
InChIKey: SVBMUGCXEUPWNB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 249.23, ALogP 0.61, HBA 5, HBD 2, PSA 110.79, QED 0.35
Compound (SMILES): C[C@H]1CN(C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CCN1[C@@H](C)c1ccc(C(F)(F)F)cc1
InChIKey: SWRITPDTBCAFCK-OALUTQOASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards C-C chemokine receptor type 5
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.04, ALogP 5.7, HBA 4, HBD 1, PSA 52.81, QED 0.52
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: HMVJROBJYQFKLV-GOTSBHOMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 501.64, ALogP 6.08, HBA 3, HBD 0, PSA 26.79, QED 0.51
Compound (SMILES): CCN(CC)CCc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccc(OC)cc12
InChIKey: BOWVPYNJPNKYGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 401.53, ALogP 3.35, HBA 6, HBD 1, PSA 77.56, QED 0.59
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc2ccccc2n1
InChIKey: YOKRNCYLIYLPJI-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against Cholecystokinin type A receptor in pancreatic acinar cell
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 441.57, ALogP 4.41, HBA 4, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): c1ccc(CCCOc2ccc(-n3ccnc3)cc2)nc1
InChIKey: UGLPVHLKYTWQRV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 279.34, ALogP 3.28, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): FC(F)(F)c1ccc(N2CCC(c3c[nH]cn3)CC2)nc1
InChIKey: KJPPRBMTKDSXRA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 296.3, ALogP 3.21, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): CN(C)CCOc1ccc(-n2ccnc2)cc1
InChIKey: YXXLYPOJAQBHAQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 231.3, ALogP 1.81, HBA 4, HBD 0, PSA 30.29, QED 0.79
Compound (SMILES): O=c1c2c(nc3ccccn32)n(Cc2ccccc2)c(=O)n1CC1CCCCC1
InChIKey: FTEIUMZWLUBTGL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 388.47, ALogP 3.44, HBA 6, HBD 0, PSA 61.3, QED 0.54
Compound (SMILES): c1ccc(N2CCC(CNCC3COc4ccccc4O3)CC2)nc1
InChIKey: LTWGNOKBPCXOOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to the dopamine receptor D2L in rat brain membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 339.44, ALogP 2.73, HBA 5, HBD 1, PSA 46.62, QED 0.91
Compound (SMILES): c1cnc(NCCc2c[nH]cn2)nc1
InChIKey: WCOQONJULQUHJX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: The compound was tested in vitro for antagonistic activity against H3-receptor in the rat cerebral cortex
Measurement: Ki ~ 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 189.22, ALogP 0.85, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Clc1ccccc1Cn1cc(Cn2ccnc2)c2ccccc21
InChIKey: DLQOBAQDLJOBKS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human Cytochrome P450 19A1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 321.81, ALogP 4.59, HBA 3, HBD 0, PSA 22.75, QED 0.54
Compound (SMILES): CCn1ccc2cc(C(c3ccccc3)n3ccnc3)ccc21
InChIKey: WUILDCCEKAPXPV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human Cytochrome P450 19A1
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 301.39, ALogP 4.5, HBA 3, HBD 0, PSA 22.75, QED 0.54
Compound (SMILES): Nc1ccc(NCCc2c[nH]cn2)nc1
InChIKey: RISJILFTDKTSRB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 203.25, ALogP 1.04, HBA 4, HBD 3, PSA 79.62, QED 0.69
Compound (SMILES): COC(=O)c1ccc(NCCc2c[nH]cn2)nc1
InChIKey: ZYTIQQFPFFXMKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 246.27, ALogP 1.25, HBA 5, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): c1cn(-c2ccc(OCCN3CCOCC3)cc2)cn1
InChIKey: PXFGMZGVHWPLCC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 273.34, ALogP 1.58, HBA 5, HBD 0, PSA 39.52, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCNCC1
InChIKey: VUNXBQRNMNVUMV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]DTG as radioligand
Measurement: Ki = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 190.25, ALogP 0.73, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): c1cc(CCCOc2ccc(-n3ccnc3)cc2)ccn1
InChIKey: PFAUOLMRDJNYLJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 279.34, ALogP 3.28, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)c1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: KPNCPRKMXLOYRV-KCQAQPDRSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482.4, ALogP 2.06, HBA 5, HBD 4, PSA 132.8, QED 0.28
Compound (SMILES): CC(C)Cn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIKey: OHCQNJXYKBFSGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from CHO cell membrane expressing human Adenosine A1 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 348.41, ALogP 2.52, HBA 6, HBD 0, PSA 61.3, QED 0.57
Compound (SMILES): Nc1nc(Cc2ccccc2)c(Cc2ccccc2)[nH]1
InChIKey: DBKZEJXYOKAKBV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against Leukotriene B4 receptor on intact differentiated U-937 cells in competitive binding assay with [3H]LTB4
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 263.34, ALogP 3.17, HBA 2, HBD 2, PSA 54.7, QED 0.76
Compound (SMILES): Oc1ccc([C@@H]2N=CN[C@@H]2c2c(Cl)cc(O)cc2Cl)c(Cl)c1
InChIKey: ZGYGDLBCSDNAFX-LSDHHAIUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity in transcriptional activation assay in MCF-7-2a cells compared to estradiol E2
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 357.62, ALogP 4.47, HBA 4, HBD 3, PSA 64.85, QED 0.74
Compound (SMILES): CCn1c(=O)[nH]c2[nH]c(C3CCCCC3)nc2c1=O
InChIKey: DRTZRNZCONENQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 262.31, ALogP 1.48, HBA 4, HBD 2, PSA 83.54, QED 0.86
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccccc3)nc2c(=O)n1CCc1ccccc1
InChIKey: SIVONQXMNJQILX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.36, ALogP 2.32, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): C#CCn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
InChIKey: NBMRBBJMCIDGIV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 266.26, ALogP 0.71, HBA 4, HBD 2, PSA 83.54, QED 0.67
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@H](N)C[C@@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-MOPGFXCFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(N2CCCCC2C(=O)O)ccc1[N+](=O)[O-]
InChIKey: RRCTYJWHENGISB-XVZLYUHWSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 461.56, ALogP 4.45, HBA 6, HBD 2, PSA 122.01, QED 0.43
Compound (SMILES): COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(CNc3ccc(CNC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)c1O2
InChIKey: KXFRCZQAHKMJSF-ZIXYTPEYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 660.76, ALogP 6.75, HBA 9, HBD 4, PSA 152.65, QED 0.13
Compound (SMILES): c1cncc(CCCOc2ccc(-n3ccnc3)cc2)c1
InChIKey: GCRYIIOKZWQWIH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 279.34, ALogP 3.28, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)c1ccccc1Cl)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: SJZALUQTPSNAHW-KCQAQPDRSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 448.85, ALogP 1.7, HBA 5, HBD 4, PSA 132.8, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)C(Sc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: VYXXNEGADRDFRX-NVPCEHRXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.57, ALogP 3.84, HBA 5, HBD 3, PSA 112.57, QED 0.28
Compound (SMILES): CO/N=C(\C)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: FTBFNZJEVPWUMC-YIAOHYOCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 273.34, ALogP 2.79, HBA 4, HBD 1, PSA 59.5, QED 0.48
Compound (SMILES): NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1
InChIKey: IWLVANHOLXDDQO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against human glycogen synthase kinase-3beta (GSK3-beta) at 100 uM ATP
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 307.32, ALogP -1.18, HBA 10, HBD 3, PSA 154.01, QED 0.36
Compound (SMILES): CC(C)c1cc(N2CCN(C)CC2)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: ASHIQHBFXYKICH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Koff to that of Kon was determined on human leukocyte elastase(HLE)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 526.44, ALogP 3.83, HBA 7, HBD 0, PSA 87.23, QED 0.55
Compound (SMILES): Oc1ccc([C@H]2N=CN[C@H]2c2ccc(O)cc2I)c(I)c1
InChIKey: PSYOLUOXRAVXSM-GASCZTMLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity in transcriptional activation assay in MCF-7-2a cells compared to estradiol E2
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.08, ALogP 3.72, HBA 4, HBD 3, PSA 64.85, QED 0.54
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: JCYOSRSLFRMEPO-TWTVVONZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration required to inhibit human serine protease enzyme thrombin (FIIa) by 50%
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 510.64, ALogP 0.03, HBA 7, HBD 5, PSA 178.15, QED 0.15
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)C2CS[C@H]3CC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N23)C1O
InChIKey: XYHQRSYCQQCWPT-ZXFMADEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration required to inhibit human serine protease enzyme thrombin (FIIa) by 50%
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 510.64, ALogP -0.67, HBA 7, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Compound was tested for half maximum transactivation activity of human peroxisome proliferator-activated receptor alpha
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): COc1ccc(N)c2oc(-c3ccc(N)cc3)cc(=O)c12
InChIKey: VORQZXYMFOGDAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of in vitro activity of EGFr enzyme from A431 cells in presence of 5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 2.63, HBA 5, HBD 2, PSA 91.48, QED 0.7
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(N2CCCC(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIKey: YKANMRHOEMPXDO-GRCJWSLJSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 461.56, ALogP 4.31, HBA 6, HBD 2, PSA 122.01, QED 0.44
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@H](N)C[C@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-RTBURBONSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc(CC[C@H](N)C[C@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-RBUKOAKNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): COc1cccc2c1OC(CNCC1CCN(c3ncccn3)CC1)CO2
InChIKey: ZVPBDPXZHYXGRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to the dopamine receptor D2L in rat brain membranes
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 370.45, ALogP 2.13, HBA 7, HBD 1, PSA 68.74, QED 0.84
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(N4CCCNCC4)nc3)n2)cc(OC)c1OC
InChIKey: GAUQBXYKJDLZPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zeta-chain (TCR) associated protein kinase 70 kDa phosphorylation of polyGly-Tyr.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 436.52, ALogP 3.11, HBA 9, HBD 2, PSA 93.66, QED 0.58
Compound (SMILES): CCN(CC)Cc1c(C(=O)NN)nnn1-c1nonc1N
InChIKey: MPJAZEZILTVHNX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta (GSK3-beta) at 100 uM ATP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 295.31, ALogP -1.32, HBA 10, HBD 3, PSA 154.01, QED 0.33