lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: BFGNFBFKLUVDAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 676.35, ALogP 3.33, HBA 7, HBD 1, PSA 124.48, QED 0.4
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: ANWMJUPMEWGUTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 512.35, ALogP 3.08, HBA 7, HBD 1, PSA 116.42, QED 0.47
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: MBHOBWXKVAOSNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 511.37, ALogP 3.11, HBA 6, HBD 2, PSA 119.22, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: HYUFJNMGKWPGDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 682.37, ALogP 4.76, HBA 4, HBD 2, PSA 106.33, QED 0.31
Compound (SMILES): CC(C)CCNC(=O)C(=O)[C@H](N)CC(C)C
InChIKey: UMFZPDYJEBDCBD-SNVBAGLBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Compound was tested for binding affinity towards microsomal aminopeptidase
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 228.34, ALogP 1.09, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZHLANTZRDCBWFM-AWEZNQCLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 436.51, ALogP -0.22, HBA 8, HBD 2, PSA 139.31, QED 0.49
Compound (SMILES): CC1(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Br)cc2)CCCS1(=O)=O
InChIKey: RMKNDVDQYWXAON-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.35, ALogP 0.91, HBA 6, HBD 2, PSA 120.85, QED 0.52
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1C(=O)NO
InChIKey: XSWDEIOVOAQSMZ-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 423.35, ALogP 2.23, HBA 5, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: HRABVSOIJXZING-ASLGVYRUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 640.3, ALogP 3.57, HBA 6, HBD 1, PSA 107.41, QED 0.44
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CN1C(=O)c2ccccc2C1=O
InChIKey: GJJJVONLYFECJX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.45, ALogP 3.78, HBA 4, HBD 0, PSA 52.98, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIKey: IFAUOLDRNQOJTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 521.45, ALogP 3.08, HBA 5, HBD 3, PSA 135.43, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1
InChIKey: YCCBTSYVUIATLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 400.71, ALogP 2.94, HBA 3, HBD 2, PSA 89.26, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CQRAUIRVDKNRIO-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 406.48, ALogP 0.16, HBA 7, HBD 2, PSA 130.08, QED 0.54
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIKey: VCUJZXCWHYPIIH-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.55, ALogP 3.27, HBA 5, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO
InChIKey: GAQJSKIBXSLAJK-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 437.54, ALogP 2.65, HBA 7, HBD 2, PSA 108.83, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: IBRCQOLHLBIVAH-AWEZNQCLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 404.51, ALogP 1.1, HBA 7, HBD 2, PSA 105.17, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](O)CS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: AHBFOOOWLVWQFO-MFKMUULPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 422.48, ALogP -0.87, HBA 8, HBD 3, PSA 150.31, QED 0.42
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)NCC1CNC(=O)c1ccsc1
InChIKey: ABRBWCSLFALRPE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.5, ALogP 3.81, HBA 4, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)[C@H]1C(=O)NO
InChIKey: TUSYEXLVYIINDP-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 427.57, ALogP 2.59, HBA 7, HBD 2, PSA 99.6, QED 0.57
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc2ccccc2c1
InChIKey: HOUIERONDBLBSH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The inhibitory concentration of compound was evaluated on Lactobacillus casei Thymidylate synthase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 322.39, ALogP 3.86, HBA 5, HBD 3, PSA 87.82, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1Cl
InChIKey: XTGBXTLEGDPJOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 766.24, ALogP 5.24, HBA 5, HBD 3, PSA 149.42, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CYYCSKFJEOSZTF-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 374.48, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): CC(=O)N(CCC1CCN(Cc2ccccc2)CC1)c1cccc(F)c1
InChIKey: FMCFMYIXNIXNBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 354.47, ALogP 4.48, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): COc1ccc(N(CCC2CCN(Cc3ccccc3)CC2)C(C)=O)cc1
InChIKey: GIWNUIFQOLHQBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 366.51, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): CCC(=O)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: JGFPTPPWULVKEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 350.51, ALogP 4.73, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: XJJLQSAMJQRNHA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 361.38, ALogP 1.04, HBA 9, HBD 2, PSA 143.31, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SICMOTJZRKLQIY-QGMWFEEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1388.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SICMOTJZRKLQIY-KXGMHOHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1388.65
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)Cc1cccc2sccc12
InChIKey: FNFBKLDSIIFZSU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 457.57, ALogP 5.06, HBA 4, HBD 1, PSA 44.7, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1
InChIKey: AWLJGKUUZKYZIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 652.71, ALogP 5.94, HBA 3, HBD 2, PSA 89.26, QED 0.32
Compound (SMILES): O=c1c2ccccc2ncn1CCC1CCN(Cc2ccccc2)CC1
InChIKey: XPEZPTDMSZUQAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.46, ALogP 3.7, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): COc1ccc(Sc2c(C)[nH]c3nc(N)nc(O)c23)cc1OC
InChIKey: AGHPTCSNQQLEIQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The inhibitory concentration of compound was evaluated on Lactobacillus casei Thymidylate synthase
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 332.39, ALogP 2.72, HBA 7, HBD 3, PSA 106.28, QED 0.67
Compound (SMILES): COc1ccc(N(C)c2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: FSHSYLTWZAFRLK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 296.33, ALogP 1.97, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): COc1ccc(Nc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: QSLUSPPDJFCXMB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 90400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 282.31, ALogP 1.94, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): O=C1Cc2ccccc2CN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: WNLYOXFKVMXTBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.49, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1CCC1CCN(Cc2ccccc2)CC1
InChIKey: NOUFYSVCMVOTOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 363.46, ALogP 2.99, HBA 4, HBD 1, PSA 58.1, QED 0.76
Compound (SMILES): O=C1c2ccccc2NCN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: KXVMGAJDZLDKQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.48, ALogP 3.81, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccccc1
InChIKey: VWYPIOVWHNNYFB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The inhibitory concentration of compound was evaluated on Lactobacillus casei Thymidylate synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.33, ALogP 2.71, HBA 5, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1cc2ccccc2[nH]1
InChIKey: DBKVZDRDRZHBQM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 426.5, ALogP 4.39, HBA 3, HBD 2, PSA 60.49, QED 0.51
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1cccnc1
InChIKey: FVEYZXPAKSZZQE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 388.45, ALogP 3.31, HBA 4, HBD 1, PSA 57.59, QED 0.75
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIKey: NYIRMCGMHBUQGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.47, ALogP 3.51, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): c1ccc(CN2CCC(CCN3CCc4ccccc4C3)CC2)cc1
InChIKey: LCMITKKRKVHZDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.51, ALogP 4.35, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): O=C1c2ccccc2CCN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: BVQFUYUEQBLTCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.49, ALogP 3.99, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIKey: IJQUBJNCAXIFSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 618.26, ALogP 5.28, HBA 3, HBD 2, PSA 89.26, QED 0.37
Compound (SMILES): CCP(=O)(OC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
InChIKey: YZFLYZZCBREZPZ-NURRVULESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluation of inhibitory activity against human renin. value in parentheses indicate no. of determinations
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 619.78, ALogP 5.15, HBA 6, HBD 4, PSA 133.83, QED 0.19
Compound (SMILES): CC(=O)N(CCC1CCN(Cc2ccccc2)CC1)c1ccncc1
InChIKey: RDJZUBCTKUBHFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 337.47, ALogP 3.74, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): CCN(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: BISRGIBJFWFSKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.5, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-SFMDGOMNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 0.1479 nM (pChEMBL 9.829999923706055)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3cccn3C)oc(=O)c12
InChIKey: KCYKLHNWERQWPY-MLRMMBSGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 343.41, ALogP 2.79, HBA 6, HBD 1, PSA 77.13, QED 0.74
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C(N)=O)O2)C(C)=CC(C)(C)N3
InChIKey: NAJLTATXAXTVKB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.42, ALogP 3.89, HBA 4, HBD 2, PSA 73.58, QED 0.86
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C4CCCCC4)c3n2)cc1
InChIKey: ZUZXYJOSNSTJMU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.59, ALogP 5.57, HBA 8, HBD 2, PSA 86.12, QED 0.33
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc(Br)o3)oc(=O)c12
InChIKey: YWHDSBFXDCMGEU-DNQSNQRASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 409.26, ALogP 3.8, HBA 6, HBD 1, PSA 85.34, QED 0.66
Compound (SMILES): COc1ccc2cccc(C(CO)CNC(C)=O)c2c1
InChIKey: ACRFALLEPRLOAU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 273.33, ALogP 2.06, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CC(=O)O)O2)C(C)=CC(C)(C)N3
InChIKey: HXGINZRMCUIHOF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.43, ALogP 4.88, HBA 4, HBD 2, PSA 67.79, QED 0.81
Compound (SMILES): CC[C@@H]1CC2C[C@@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13
InChIKey: RAUCDOKTMDOIPF-NYRFGNLRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Relative affinity for Dopamine receptor D1 in striatum using [3H]SCH-23390
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 3.63, HBA 2, HBD 2, PSA 39.26, QED 0.84
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2cccc([N+](=O)[O-])c2)C1
InChIKey: KUJMJVJTQWVBSI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Relative affinity for Dopamine receptor D1 in striatum using [3H]SCH-23390
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.46, ALogP 4.82, HBA 4, HBD 0, PSA 46.38, QED 0.5
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(C)ncn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ZGNGERRELWGUEN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 546.07, ALogP 6.14, HBA 7, HBD 3, PSA 109.26, QED 0.26
Compound (SMILES): CN(C)CCN1CCc2ccccc21
InChIKey: BNAWSOWKSSIPGW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 190.29, ALogP 1.61, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): C#CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: LTVDMZKEGDEQLE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 345.44, ALogP 5.43, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(C)ns4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: SKRDGJMASJEACU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 551.11, ALogP 6.81, HBA 7, HBD 3, PSA 96.37, QED 0.23
Compound (SMILES): COc1ccc2c(CCN)c[nH]c2c1
InChIKey: VOCGEKMEZOPDFP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay
Measurement: EC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): COc1cccc2[nH]cc(CCN)c12
InChIKey: WMBARRJMPVVQEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay
Measurement: EC50 = 9.02 nM (pChEMBL 8.039999961853027)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): C=CCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: HCASQQRVVZESNK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 361.49, ALogP 6.37, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)[C@@H](N)CC(=O)O)c1
InChIKey: FQLSJBIFAGFAMH-FCHUYYIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for the binding affinity and selectivity by competitive inhibition of radioligands on opioid delta receptor in guinea pig brain membranes
Measurement: Ki = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 521.45, ALogP 3.57, HBA 5, HBD 3, PSA 115.97, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
InChIKey: HJSQTFAEDKLUPO-PDDZESAZSA-M
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for the inhibition of [3H]pCCK-8 binding to Cholecystokinin type B receptor in guinea pig brain
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1092.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(N)=O
InChIKey: GDBREXONAMPGBA-FJCMUPJRSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1335.55
Compound (SMILES): CC1=C(Sc2ccncc2)C2C(=O)NC(N)=NC2N1
InChIKey: DRUJUIJESUAWRA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydro folate reductase from human recombinant sources
Measurement: IC50 > 69000 nM (pChEMBL 4.160999774932861)
Descriptors: MW 275.34, ALogP 0.4, HBA 6, HBD 3, PSA 92.4, QED 0.73
Compound (SMILES): COc1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: YYTAMNASXHFOKH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.29, ALogP 2.55, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIKey: XKTFIRAURSDPJW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against LTB4 receptor determined in mast cell line MC-9 assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 492.53, ALogP 6.48, HBA 5, HBD 1, PSA 94.6, QED 0.2
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIKey: SWPXTIFAGIZWNX-QHCPKHFHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L (cat L) expressed in baculovirus
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.51, ALogP 3.49, HBA 3, HBD 2, PSA 81.99, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(O)c3ccccc3n2)cc1OC
InChIKey: QZYGERCWCIKOGH-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 282.3, ALogP 3.02, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CCO)O2)C(C)=CC(C)(C)N3
InChIKey: FYMNMBTVULTQNM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.45, ALogP 4.79, HBA 4, HBD 2, PSA 50.72, QED 0.84
Compound (SMILES): CN(c1ccc2ccccc2c1)c1ccc2nc(N)nc(N)c2n1
InChIKey: RNUDCJLFNJKMQC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase(DHFR) from Toxoplasma gondii
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 316.37, ALogP 3.11, HBA 6, HBD 2, PSA 93.95, QED 0.59
Compound (SMILES): COc1cc(N(C)c2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: YGPLIGVCDZHBTH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 356.39, ALogP 1.98, HBA 9, HBD 2, PSA 121.64, QED 0.71
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)O
InChIKey: VSGUEKZRMJVQOH-LURJTMIESA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR4 expressed in Sf9 cells
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 239.23, ALogP -1.56, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): Nc1nc(N)c2nc(Nc3ccccc3)ccc2n1
InChIKey: LKOOXGFMGXIJFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 252.28, ALogP 1.93, HBA 6, HBD 3, PSA 102.74, QED 0.64
Compound (SMILES): C/C=C\C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UPXAYCYCDXAKMG-VURMDHGXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 347.46, ALogP 5.98, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(O)c3ccccc3n2)cc1
InChIKey: HETSSARHFAGODR-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CNC(=O)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: OKQVQYKHHUXADN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.47, ALogP 4.54, HBA 4, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C(C)C)c3n2)cc1
InChIKey: IDCOTQWQVPRTNK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.53, ALogP 4.65, HBA 8, HBD 2, PSA 86.12, QED 0.4
Compound (SMILES): COc1cc2occc2c2oc(=O)ccc12
InChIKey: AJSPSRWWZBBIOR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IWSQCIMNLVNBPU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of GPIIb/IIIa binding in activated human platelets
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.43, ALogP 1.71, HBA 5, HBD 3, PSA 129.07, QED 0.52
Compound (SMILES): COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: GXJOAUPEPJOTFB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.87, ALogP 3.11, HBA 8, HBD 2, PSA 108.75, QED 0.65
Compound (SMILES): O=CN(O)CCCCCNC(=O)c1ccccc1
InChIKey: XZVIJIAWKVHBTR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of Histone deacetylase 6 (HDAC6) of HeLa nuclear extracts
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 250.3, ALogP 1.43, HBA 3, HBD 2, PSA 69.64, QED 0.32
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-HMYZUHDZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): C/C=C/C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UPXAYCYCDXAKMG-SOFGYWHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.46, ALogP 5.98, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: BBURPEOWPXBPIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor phosphorylation in BaF3 mouse lymphoid cells.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 376.46, ALogP 4.07, HBA 4, HBD 4, PSA 81.59, QED 0.35
Compound (SMILES): O=CN(O)CCCCCCCC(=O)Nc1ccc2ccccc2c1
InChIKey: JIACGEDCCCGABH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of Histone deacetylase 6 (HDAC6) of HeLa nuclear extracts
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 328.41, ALogP 3.97, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): O=CN(O)CCCCCNC(=O)CCc1ccccc1
InChIKey: VLVWOOARVSTVJJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of Histone deacetylase 6 (HDAC6) of HeLa nuclear extracts
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 278.35, ALogP 1.75, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CC(=O)N(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: GWHOLYNFWRVFLD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.5, ALogP 4.88, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): O=CN(O)CCCCCCCC(=O)Nc1cccc2ccccc12
InChIKey: WHPUZVCVKWWYDW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of Histone deacetylase 6 (HDAC6) of HeLa nuclear extracts
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 328.41, ALogP 3.97, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2cccc(Br)c2)C1
InChIKey: AZJLNNJMUCJPAO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Relative affinity for Dopamine receptor D1 in striatum using [3H]SCH-23390
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.36, ALogP 5.67, HBA 2, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3)N2C1=O
InChIKey: XWBJKKIHTRCECR-IFMALSPDSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of bovine aorta PDE3 (phosphodiesterase 3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 4.25, HBA 3, HBD 1, PSA 65.64, QED 0.65
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=O)N23)cc1
InChIKey: PUNODUJDNCINSB-ISKFKSNPSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of bovine aorta PDE3 (phosphodiesterase 3)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 429.52, ALogP 4.79, HBA 3, HBD 1, PSA 65.64, QED 0.61
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1CCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: JIGSXDRQEJZDLK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 375.51, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C)O2)C(C)=CC(C)(C)N3
InChIKey: MAFYDXRQMZHRCV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 321.42, ALogP 5.42, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: KRKOLCVTGDIAEB-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 510.66, ALogP 4.23, HBA 5, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CC(=O)N(CCc1c[nH]cn1)CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O)Cc1ccccc1
InChIKey: YYBOUVZNKIGKBH-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity evaluated at melanocortin 5 receptor (MC5R) of mouse HEK293 cells
Measurement: EC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 685.83, ALogP 1.43, HBA 7, HBD 4, PSA 194.82, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OJCGTUCBGQEMMX-AWCRTANDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity evaluated at melanocortin 4 receptor (MC4R) of mouse HEK293 cells
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 685.79, ALogP -0.63, HBA 7, HBD 8, PSA 259.57, QED 0.04
Compound (SMILES): CC(=O)N(CCc1c[nH]cn1)CC(=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: LQSYLOZZPPJYIZ-DTXPUJKBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity evaluated at melanocortin 5 receptor (MC5R) of mouse HEK293 cells
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 699.82, ALogP -0.24, HBA 7, HBD 8, PSA 259.57, QED 0.04
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(Cc1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: UHLOSEYQXUHVEQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.52, ALogP 6.65, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: LONLTTQFSBAAKV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 349.47, ALogP 6.06, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: VIFBLAKPQHTSPL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.54, ALogP 6.98, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CXCNKUDUMXKAFZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 335.45, ALogP 5.81, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: KBKMKYDYLPDZRC-AUIJHKDYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 529.68, ALogP 4.74, HBA 4, HBD 4, PSA 103.45, QED 0.32
Compound (SMILES): O=C(NCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: QPNICESGZANARJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor phosphorylation in BaF3 mouse lymphoid cells.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.4, ALogP 3.35, HBA 5, HBD 5, PSA 101.82, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(NCc3cc(O)ccc3O)ccc2O)cc1
InChIKey: KRPBQBYIGIZESO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor phosphorylation in BaF3 mouse lymphoid cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.45, ALogP 3.4, HBA 6, HBD 5, PSA 111.05, QED 0.37
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QXQAFIAKTXDYFI-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 337.38, ALogP 2.16, HBA 4, HBD 2, PSA 91.22, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: MVVPIAAVGAWJNQ-DOFZRALJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.64, ALogP 6.9, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2ccccc2)C1
InChIKey: QSIVEZLJXIOJFH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Relative affinity for Dopamine receptor D1 in striatum using [3H]SCH-23390
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.46, ALogP 4.91, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Platelet glycoprotein IIb/Platelet glycoprotein IIIa binding in unactivated human platelets
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: UUABPOTWOAIFHX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Relative affinity for Dopamine receptor D1 in striatum using [3H]SCH-23390
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 376.35, ALogP 6.22, HBA 2, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(Cl)cc12
InChIKey: UMSGFRIPAMHGFC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against LTB4 receptor determined in mast cell line MC-9 assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 481.98, ALogP 7.23, HBA 3, HBD 1, PSA 51.46, QED 0.27