lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](N)C(=O)N1CCSC1
InChIKey: IOMWABXHKNNTNU-JQWIXIFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 250.37, ALogP 1.65, HBA 3, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)c1ccccc1
InChIKey: ALCQZHWTJMXWQI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 345.45, ALogP 3.53, HBA 4, HBD 0, PSA 36.44, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: ODFNNOPFLUGCJX-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 313.4, ALogP 2.47, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): O=C(OCC#CCN1CC2CC2C1)C(O)(c1ccccc1)C1CCCC1
InChIKey: PRTRYQFFLDMTMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 353.46, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): O=C(OCC#CCN1CC2CC2C1)C(O)(c1ccccc1)C1CCCCC1
InChIKey: WXHKWSPEZNYNRL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 367.49, ALogP 2.95, HBA 4, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cncc(OC3CCCCC3)c2)cc1
InChIKey: QQWHHCQEAGTJOV-HKBQPEDESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 525.69, ALogP 6.73, HBA 4, HBD 1, PSA 71.53, QED 0.31
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COP(=O)(O)O)CC(F)F
InChIKey: PJAUTAJRSUGKNH-XTXLJPNXSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 6.7, HBA 4, HBD 2, PSA 93.06, QED 0.08
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC)CC(F)P(=O)(O)O
InChIKey: ZYIGTSSYUUJSBA-VXECIVMWSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.57, ALogP 6.45, HBA 4, HBD 2, PSA 93.06, QED 0.09
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C)cc2)c1C
InChIKey: UWMRSZNHERCUJB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in murine J774 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.51, ALogP 3.91, HBA 6, HBD 0, PSA 82.44, QED 0.34
Compound (SMILES): CC(C)c1cc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCCCCCC(=O)O)ccc1O
InChIKey: NPWDFAYLBDONHS-DDVDASKDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Effective concentration required for prostanoid EP4 receptor activity was determined
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 431.57, ALogP 4.39, HBA 4, HBD 3, PSA 98.07, QED 0.34
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CC(F)(F)P(=O)(O)O
InChIKey: RUIIWUNKQPNYCP-SQUSKLHYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 470.53, ALogP 6.09, HBA 4, HBD 3, PSA 104.06, QED 0.09
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC2CCOCC2)cn1
InChIKey: GELSSERXHLOALO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Serine/threonine-protein kinase Chk1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.8, ALogP 3.2, HBA 6, HBD 2, PSA 109.16, QED 0.85
Compound (SMILES): CN1CCC(Oc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)CC1
InChIKey: WTQRLVNDANHFDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Serine/threonine-protein kinase Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 386.84, ALogP 3.12, HBA 6, HBD 2, PSA 103.17, QED 0.84
Compound (SMILES): Cc1cc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCCCCCC(=O)O)ccc1O
InChIKey: GTOGFDSXBRRFNR-XICOBVEKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Effective concentration required for prostanoid EP4 receptor activity was determined
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 403.52, ALogP 3.58, HBA 4, HBD 3, PSA 98.07, QED 0.39
Compound (SMILES): CCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: RKKOVPYSRPVXQY-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Binding affinity for ionotropic Glutamate receptor AMPA 4 expressed in Sf9 cells
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 268.23, ALogP -0.99, HBA 9, HBD 3, PSA 153.18, QED 0.62
Compound (SMILES): O=c1oc2cc(O)ccc2c(Cc2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: DNLRVCHWGNMSCA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor Alpha
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.81, ALogP 5.41, HBA 3, HBD 1, PSA 50.44, QED 0.5
Compound (SMILES): CCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(CC)CC
InChIKey: LHITVBUSTSCLED-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 354.5, ALogP 3.03, HBA 4, HBD 0, PSA 39.68, QED 0.83
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIKey: WUBAWHHZJWKPLY-MOSHPQCFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 520.3, ALogP 6.04, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): O=C1C(CCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: LPWWRCVFAFGKLI-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 439.34, ALogP 5.93, HBA 2, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): Oc1nc2cc(Cl)ccc2n1Cc1c(F)cccc1F
InChIKey: IUXQGFHOYQUERL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit in vitro RNA-dependent DNA polymerase activity of reverse transcriptase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 294.69, ALogP 3.72, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1Cc1c(F)cccc1F
InChIKey: JQJAAKXNMHKJJF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit in vitro RNA-dependent DNA polymerase activity of reverse transcriptase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.67, ALogP 3.57, HBA 3, HBD 0, PSA 35.14, QED 0.72
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CC(F)P(=O)(O)O
InChIKey: YRZFDGAGYVFBGZ-WUFOMUAUSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 ~ 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 452.54, ALogP 5.79, HBA 4, HBD 3, PSA 104.06, QED 0.09
Compound (SMILES): CC(=O)OCCN1C(=O)c2c(Cl)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: OEEWYILWGGEDMF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 467.89, ALogP 1.07, HBA 8, HBD 0, PSA 123.18, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: ZCOXWNWPDOMLDQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 340.47, ALogP 2.78, HBA 4, HBD 0, PSA 39.68, QED 0.86
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/[C@@H](O)CCC1CCC1
InChIKey: BSDSYBVMXMRPOC-GLMZGONXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Effective concentration required for prostanoid EP4 receptor activity was determined
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 383.55, ALogP 3.46, HBA 4, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/C(=O)NO
InChIKey: JDEQEDARTBEGEV-KQQUZDAGSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize histone deacetylase 2
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 364.32, ALogP 3.46, HBA 4, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)C)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIKey: LPLHXRDIKDJWTQ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 593.6, ALogP 7.77, HBA 2, HBD 0, PSA 14.24, QED 0.18
Compound (SMILES): Clc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)cc4)cc3)c2c1.[Br-].[Br-]
InChIKey: KQYSRFCQJQRXTL-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 645.68, ALogP 8.84, HBA 2, HBD 0, PSA 14.24, QED 0.16
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccccc5)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIKey: ZQPBRBFCWIHKGT-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 717.74, ALogP 11.17, HBA 2, HBD 0, PSA 14.24, QED 0.14
Compound (SMILES): Cc1cc(O)ccc1-c1cccc(C(=O)CC[C@H]2CCCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: AOXJIHSGSFPGMK-HSZRJFAPSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Effective concentration required for prostanoid EP4 receptor activity was determined
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 465.59, ALogP 5.75, HBA 4, HBD 2, PSA 94.91, QED 0.31
Compound (SMILES): C[C@@H](CN(C(=O)c1ccc(Cl)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: FXHJZKJQENSKRQ-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 493.01, ALogP 4.36, HBA 6, HBD 0, PSA 58.14, QED 0.51
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1
InChIKey: BHJQEHIYNQGURO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 430.38, ALogP 5.05, HBA 4, HBD 0, PSA 28.6, QED 0.55
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C
InChIKey: ZKJFNNNFBXEDAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in murine J774 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.49, ALogP 4.98, HBA 5, HBD 0, PSA 65.37, QED 0.48
Compound (SMILES): Oc1nc2ccc(Cl)cc2n1CC1CCCCC1
InChIKey: MCNHWLILAIRSOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit in vitro RNA-dependent DNA polymerase activity of reverse transcriptase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 264.76, ALogP 3.98, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccccc2Br)cc1/C=C/C(=O)NO
InChIKey: AZCILMCBDBUPFM-CDJQDVQCSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 375.22, ALogP 3.2, HBA 4, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): O=C1C(CCCCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: QBZJPHFDLWJYLM-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 467.4, ALogP 6.71, HBA 2, HBD 0, PSA 40.62, QED 0.27
Compound (SMILES): O=C(CC1CCCCC1)NCCc1ccccc1
InChIKey: BDWDBZQULOREPW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 245.37, ALogP 3.32, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(CCCc1ccccc1)NC1CCCCC1
InChIKey: NWKPABISVRIQLP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 245.37, ALogP 3.46, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCCN(CCC)C(=O)c1cc(N2CCN(C)CC2)nc2ccccc12
InChIKey: YKRKHNYZPYMYFW-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 354.5, ALogP 3.25, HBA 4, HBD 0, PSA 39.68, QED 0.8
Compound (SMILES): OC[C@H]1O[C@@H](n2c(N3CCc4ccccc43)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UKJSBIMMEGMKBG-PTGPVQHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 486.53, ALogP 1.83, HBA 10, HBD 3, PSA 120, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: DCRRHKOGXQUJTJ-VCFUPWAGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 67.09 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1019.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: OODHJMPCOPKKSM-XVRHLUALSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 49.42 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1339.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: ASUAOIWGQADQOH-PYPSSTHSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 15.76 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1310.53
Compound (SMILES): CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: UNXFCHHFXJFRRB-VYZFECEFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 10.34 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1175.37
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: UNXFCHHFXJFRRB-ABRXVHCYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 16.78 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1175.37
Compound (SMILES): O=C(NOCc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: ZCWNNMZVVGSKSY-PMERELPUSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]iloprost binding to human prostanoid IP receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 540.66, ALogP 8.3, HBA 4, HBD 1, PSA 64.36, QED 0.19
Compound (SMILES): NCCN1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: IUOUVCOHELGZDO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.37, ALogP 1.38, HBA 7, HBD 3, PSA 117, QED 0.51
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccccc54)c3)c2)c2ccccc12.[Br-].[Br-]
InChIKey: DVPNLNUQRDJCGC-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 717.74, ALogP 11.17, HBA 2, HBD 0, PSA 14.24, QED 0.14
Compound (SMILES): Nc1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: CRRURVOZFCQMTE-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 81100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 468.6, ALogP 5.5, HBA 2, HBD 2, PSA 59.8, QED 0.33
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)C)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: RRARPWAKLDFWNB-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 524.71, ALogP 6.46, HBA 2, HBD 0, PSA 14.24, QED 0.22
Compound (SMILES): O=C(Cc1ccc(I)cc1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIKey: QEINZTPCAJFAMT-MOSHPQCFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 578.2, ALogP 5.63, HBA 3, HBD 2, PSA 75.63, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](F)COP(=O)(O)O
InChIKey: PFVWNLWCDVTLPW-SFHVURJKSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.48, ALogP 5.46, HBA 4, HBD 2, PSA 93.06, QED 0.17
Compound (SMILES): CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HEAWAGYKTOLXON-HVRNLMOBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro agonist potency for Mouse Melanocortin 1 receptor
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 769.95, ALogP 1.76, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UHJKAYUBNMRGHO-KMSCUOMXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro agonist potency for Mouse Melanocortin 1 receptor
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 783.98, ALogP 2.15, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: WYJVKNNXBOJBLQ-KFIZHRIMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro agonist potency for Mouse Melanocortin 1 receptor
Measurement: EC50 = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 798.01, ALogP 2.54, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KKCJAOUVBPLGAL-FBBJYXRJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro agonist potency for Mouse Melanocortin 1 receptor
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 812.03, ALogP 2.93, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): CCCCCCCCCCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FLNONEPLTTUUMZ-BTSKBWHGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro agonist potency for Mouse Melanocortin 1 receptor
Measurement: EC50 = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 812.08, ALogP 3.79, HBA 7, HBD 9, PSA 251.29, QED 0.02
Compound (SMILES): O=C1C(Cc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: PGQYWMPHMHEZQS-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.29, ALogP 5.15, HBA 2, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cc(Cl)ccc4Cl)CC3)cccc2n1
InChIKey: NEKNPPRWLZIEGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.38, ALogP 5.05, HBA 4, HBD 0, PSA 28.6, QED 0.55
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccccc2F)cc1/C=C/C(=O)NO
InChIKey: JGQDWDDTPAAXBN-CDJQDVQCSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize histone deacetylase 2
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.32, ALogP 2.58, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): C/C(=C\c1cc(/C=C/C(=O)NO)n(C)c1)C(=O)c1ccccc1
InChIKey: CVNIVAPQMRHBJV-PEGOPYGQSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize histone deacetylase 2
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 310.35, ALogP 2.83, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(N)=O
InChIKey: RQMATGFLPHRUQG-MKPOPVTHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1398.33
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(N)=O
InChIKey: PGRWSRZRELQERV-FETOTSAZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1474.43
Compound (SMILES): CC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)COC1
InChIKey: PCXWBHWJIHAPAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Serine/threonine-protein kinase Chk1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.8, ALogP 3.06, HBA 6, HBD 2, PSA 109.16, QED 0.83
Compound (SMILES): CN1CCN(c2cc3c(cc2Cl)CCN3C(=O)Nc2ccc(-c3ccncc3)c3ccccc23)CC1
InChIKey: DAPBIPAGJXKFCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptors HEK 293 cell membranes using [35S]GTP gamma-S
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 498.03, ALogP 5.9, HBA 4, HBD 1, PSA 51.71, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)CN1Cc2ccccc2C[C@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: QRIQVBATGIEMJM-SQHAQQRYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]naloxone binding to rat Opioid receptor mu
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.6, ALogP 3.19, HBA 4, HBD 3, PSA 95.66, QED 0.49
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: DGRPFFUHKKJWKX-SYKYGTKKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain mu opioid receptor
Measurement: Ki = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 610.72, ALogP 1.67, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LSQXZIUREIDSHZ-ZJZGAYNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against non-selective opiate receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 521.62, ALogP 0.46, HBA 6, HBD 4, PSA 159.06, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](COP(=O)(O)O)C(F)F
InChIKey: FNESAIQQDLSXRX-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.47, ALogP 5.75, HBA 4, HBD 2, PSA 93.06, QED 0.15
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: ORFJJWLYLGOOLA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in murine J774 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.48, ALogP 3.6, HBA 6, HBD 0, PSA 82.44, QED 0.35
Compound (SMILES): C[C@H](CN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: BQSSMLBFNCTWMP-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 526.56, ALogP 4.73, HBA 6, HBD 0, PSA 58.14, QED 0.46
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC2CCOC2)cn1
InChIKey: YPNTXIYIFCQOMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Serine/threonine-protein kinase Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 359.77, ALogP 2.81, HBA 6, HBD 2, PSA 109.16, QED 0.87
Compound (SMILES): C[C@@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: XDMSCJBUSTWQPT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 503.56, ALogP 3.62, HBA 8, HBD 0, PSA 101.28, QED 0.36
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5ncncc45)CC3)cccc2n1
InChIKey: IOBUHJRBMMLWMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.53, ALogP 3.68, HBA 6, HBD 0, PSA 54.38, QED 0.48
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C(F)(F)F)cc1
InChIKey: ZCWAZNWWNGEPCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in murine J774 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.44, ALogP 4.5, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@@H](CF)COP(=O)(O)O
InChIKey: JTRDAOCJEIRXNJ-SFHVURJKSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 ~ 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 412.48, ALogP 5.46, HBA 4, HBD 2, PSA 93.06, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CC(F)P(=O)(O)O
InChIKey: XNYDYIXHIQHKEW-OYKVQYDMSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 ~ 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.51, ALogP 5.24, HBA 4, HBD 3, PSA 104.06, QED 0.15
Compound (SMILES): O=C(CC1CCCCC1)Nc1cccc(Cl)c1
InChIKey: POFHQQJQPBOESX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 251.76, ALogP 4.25, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(Cc1cccc(Cl)c1)NC1CCCCC1
InChIKey: XFTBLPDJYOAEFP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 251.76, ALogP 3.33, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: KZOFCHITIRGEGY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 248.33, ALogP 3.15, HBA 2, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](COC)CC(F)P(=O)(O)O
InChIKey: LKADQADNCLDKMS-XJDOXCRVSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 440.53, ALogP 5.89, HBA 4, HBD 2, PSA 93.06, QED 0.14
Compound (SMILES): CCCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: SFPCQXPSZCJTFF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity for kainate Glutamate receptor GluR6 expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.26, ALogP -0.6, HBA 9, HBD 3, PSA 153.18, QED 0.63
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(F)c([N+](=O)[O-])c4)CC3)cccc2n1
InChIKey: MQYAWJIUZAPHBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.48, ALogP 3.79, HBA 6, HBD 0, PSA 71.74, QED 0.42
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cccc3ccccc23)cc1/C=C/C(=O)NO
InChIKey: SNRAGZMOGPMKEP-WGDLNXRISA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize histone deacetylase 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.39, ALogP 3.59, HBA 4, HBD 2, PSA 71.33, QED 0.32
Compound (SMILES): Cc1c(N)ccc2c(N(C)c3ccccc3)cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(N(C)c6ccccc6)c6ccc(N)c(C)c65)cc4)cc3)c12.[Br-].[Br-]
InChIKey: KOPZDVSRRBOVGD-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 96100 nM (pChEMBL 4.019999980926514)
Descriptors: MW 706.94, ALogP 9.65, HBA 4, HBD 2, PSA 66.28, QED 0.12
Compound (SMILES): Cc1c(N)ccc2c(N(C)c3ccc(Cl)cc3)cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(N(C)c6ccc(Cl)cc6)c6ccc(N)c(C)c65)cc4)cc3)c12.[Br-].[Br-]
InChIKey: XNYCQLGECHEWSM-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 775.83, ALogP 10.96, HBA 4, HBD 2, PSA 66.28, QED 0.11
Compound (SMILES): Cc1c(N)ccc2c(N(C)c3ccc(Cl)cc3)cc[n+](Cc3ccc(CCc4ccc(C[n+]5ccc(N(C)c6ccc(Cl)cc6)c6ccc(N)c(C)c65)cc4)cc3)c12.[Br-].[Br-]
InChIKey: FISFYNWIFWPXIJ-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 803.88, ALogP 11.07, HBA 4, HBD 2, PSA 66.28, QED 0.1
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)CCCc2ccc(N=[N+]=[N-])cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(N)=O)cc1
InChIKey: KSOKNROZEVMUFQ-DZDVHOMXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity against rat vasopressin V1a receptor
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1469.41
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](F)COP(=O)(O)O
InChIKey: PFVWNLWCDVTLPW-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.48, ALogP 5.46, HBA 4, HBD 2, PSA 93.06, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FTHMBGYIBAGPMD-GFUJKPJOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro agonist potency for Mouse Melanocortin 1 receptor
Measurement: EC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 882.17, ALogP 4.88, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CYIRWWLUWGUZJP-HPYHLGIWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro agonist potency for Mouse Melanocortin 1 receptor
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 896.19, ALogP 5.27, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCCCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KLMXUFZOBSDDIW-RCFLWTTFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro agonist potency for Mouse Melanocortin 1 receptor
Measurement: EC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 896.24, ALogP 6.13, HBA 7, HBD 9, PSA 251.29, QED 0.01
Compound (SMILES): O=C1NC2C=CC=CC2/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: VZMAEEDRASNOIM-PTNGSMBKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.49, ALogP 2.48, HBA 6, HBD 3, PSA 100.19, QED 0.67
Compound (SMILES): CC(C)(O)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: CNBOKXFMODKQCT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK cells assessed as NFkappaB induction after 24 hrs by specific secreted alkaline phosphatase gene assay
Measurement: EC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 256.31, ALogP 1.94, HBA 5, HBD 2, PSA 76.96, QED 0.73
Compound (SMILES): O=C1C(CCCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: HDPPBOUCXWPAML-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 453.37, ALogP 6.32, HBA 2, HBD 0, PSA 40.62, QED 0.31
Compound (SMILES): CC1(C)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@]1(O)CO
InChIKey: ONSKSKMJNHEONW-XHCCPWGMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of baculovirus expressed human trkA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.51, ALogP 4.09, HBA 5, HBD 4, PSA 99.51, QED 0.32
Compound (SMILES): Cc1ccc2ccc(C)nc2c1
InChIKey: QXKPLNCZSFACPU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 157.22, ALogP 2.85, HBA 1, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): Cc1ccc2ccccc2c1C
InChIKey: QNLZIZAQLLYXTC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1F)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XGLZFMQUWIVTMQ-BTBCQHECSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 302.75, ALogP 2.48, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CCCCCOCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: UCGGVDAPMCFWNI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.52, ALogP 4.24, HBA 2, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C(=O)/C=C/c3ccccn3)cc2)cc1
InChIKey: VJLPYJNONXEFKF-SDNWHVSQSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against recombinant Falcipain-2
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.41, ALogP 4.63, HBA 4, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): CN1CCN(c2nc3ccccc3c(CO)c2CO)CC1
InChIKey: DCXSOQRAMDIVBH-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 287.36, ALogP 0.97, HBA 5, HBD 2, PSA 59.83, QED 0.88
Compound (SMILES): CCOC(=O)c1c(N2CCN(C)CC2)nc2ccccc2c1C
InChIKey: GJXJHVUKHDQJDR-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 313.4, ALogP 2.47, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CCCCCCCC(NC(=O)c1cccc(O)c1O)C(O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: DQTCQXLIENZJSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus 1 protease
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 550.72, ALogP 4.27, HBA 7, HBD 4, PSA 136.4, QED 0.18
Compound (SMILES): CC(C)CN(CC(O)C1CCCCCCCCOc2c(O)cccc2C(=O)N1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: IGEOPGFVJYMVIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus 1 protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 576.71, ALogP 4.05, HBA 8, HBD 3, PSA 134.63, QED 0.45
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIKey: SBINUGHRENPENV-QNGOZBTKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 534.33, ALogP 6.43, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CCCCc1ccccc1
InChIKey: OCKPCBLVNKHBMX-UHFFFAOYSA-N
Target: Endolysin (SINGLE PROTEIN), Enterobacteria phage T4
UniProt: P00720
Assay: Dissociation constant against T4 lysozyme mutant L99A
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 134.22, ALogP 3.03, HBA 0, HBD 0, PSA 0, QED 0.6
Compound (SMILES): CC(C)Cc1ccccc1
InChIKey: KXUHSQYYJYAXGZ-UHFFFAOYSA-N
Target: Endolysin (SINGLE PROTEIN), Enterobacteria phage T4
UniProt: P00720
Assay: Dissociation constant against T4 lysozyme mutant L99A
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 134.22, ALogP 2.89, HBA 0, HBD 0, PSA 0, QED 0.58
Compound (SMILES): Nc1ccccc1F
InChIKey: FTZQXOJYPFINKJ-UHFFFAOYSA-N
Target: Endolysin (SINGLE PROTEIN), Enterobacteria phage T4
UniProt: P00720
Assay: Dissociation constant against T4 lysozyme mutant L99A/M102Q
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 111.12, ALogP 1.41, HBA 1, HBD 1, PSA 26.02, QED 0.5
Compound (SMILES): N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)nc1
InChIKey: DNRULGSPUYABLM-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 310.36, ALogP 0.61, HBA 6, HBD 2, PSA 104.84, QED 0.85
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIKey: YUBHYLSDKOBLSA-QNGOZBTKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.78, ALogP 6.07, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
InChIKey: SBKBWYVWRSDAJC-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 193.25, ALogP 0.25, HBA 3, HBD 1, PSA 56.13, QED 0.65
Compound (SMILES): Cc1ccc2cccc(C)c2c1
InChIKey: SPUWFVKLHHEKGV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): Cc1cc(C)c2ccccc2c1
InChIKey: QHJMFSMPSZREIF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): COc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1
InChIKey: MELTZFMVXJTYAK-DZKIICNBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 314.39, ALogP 1.35, HBA 5, HBD 2, PSA 77.39, QED 0.88
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)CN1Cc2ccccc2C[C@@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: QRIQVBATGIEMJM-SHQCIBLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]naloxone binding to rat Opioid receptor mu
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 471.6, ALogP 3.19, HBA 4, HBD 3, PSA 95.66, QED 0.49
Compound (SMILES): CCCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(CCC)CCC
InChIKey: FLJXSBFBGDRUMQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 396.58, ALogP 4.2, HBA 4, HBD 0, PSA 39.68, QED 0.67