lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: MOVSWXFSYWOBDU-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 12740 nM (pChEMBL 4.889999866485596)
Descriptors: MW 377.29, ALogP 5.8, HBA 2, HBD 0, PSA 15.6, QED 0.56
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: HVJANKODBPSMRO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Inhibition of goat liver cathepsin B using BANA substrate pre-incubated 30 mins before substrate addition by colorimetry
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 309.33, ALogP 3.29, HBA 4, HBD 0, PSA 75.81, QED 0.64
Compound (SMILES): Clc1ccc(C2CC(c3ccccc3)=NN2)cc1
InChIKey: RXULPLUJSOLALC-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Inhibition of goat liver cathepsin H using Leu-betaNA substrate pre-incubated 30 mins before substrate addition by colorimetry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 256.74, ALogP 3.78, HBA 2, HBD 1, PSA 24.39, QED 0.87
Compound (SMILES): Brc1ccc(C2CC(c3ccccc3)=NN2)cc1
InChIKey: WKFDONFQSHBPJL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 14810 nM (pChEMBL 4.829999923706055)
Descriptors: MW 301.19, ALogP 3.89, HBA 2, HBD 1, PSA 24.39, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=NN2)cc1
InChIKey: XMRZVIWVCOLQOA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Inhibition of goat liver cathepsin B using BANA substrate pre-incubated 30 mins before substrate addition by colorimetry
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 267.29, ALogP 3.03, HBA 4, HBD 1, PSA 67.53, QED 0.69
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2)cc1
InChIKey: OMMURCVOAGXNFK-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 236.32, ALogP 3.43, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2)cc1
InChIKey: ACTGVSCLEPJUOA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 74070 nM (pChEMBL 4.130000114440918)
Descriptors: MW 252.32, ALogP 3.13, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): Clc1ccc(-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: JLUOYYKTIZVFDY-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Inhibition of goat liver cathepsin H using Leu-betaNA substrate pre-incubated 30 mins before substrate addition by colorimetry
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.82, ALogP 5.86, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): Brc1ccc(-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: DMLXPQUGDNOKAV-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 375.27, ALogP 5.97, HBA 2, HBD 0, PSA 17.82, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: APYDLLGYYWOWLI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Inhibition of goat liver cathepsin B using BANA substrate pre-incubated 30 mins before substrate addition by colorimetry
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 341.37, ALogP 5.11, HBA 4, HBD 0, PSA 60.96, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: HBLZCAKQOWHDPU-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 7843 nM (pChEMBL 5.110000133514404)
Descriptors: MW 310.4, ALogP 5.51, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: YTXHHPOUUVVWGT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 4706 nM (pChEMBL 5.329999923706055)
Descriptors: MW 326.4, ALogP 5.21, HBA 3, HBD 0, PSA 27.05, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc3c(c2)OCO3)cc1
InChIKey: LDCMBBJYDFJBER-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 412.39, ALogP 3.69, HBA 6, HBD 0, PSA 68.2, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2cccc3c2OCCO3)cc1
InChIKey: GLTBQIQVABRDDZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 426.42, ALogP 3.73, HBA 6, HBD 0, PSA 68.2, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2cccc3c2OCO3)cc1
InChIKey: ITHOETOMDZFDFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 412.39, ALogP 3.69, HBA 6, HBD 0, PSA 68.2, QED 0.77
Compound (SMILES): O=S(=O)(c1ccccc1)N1N=C(C(F)(F)F)CC1c1cccc2ccccc12
InChIKey: PPTPKPRASQTIER-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 67130 nM (pChEMBL 4.170000076293945)
Descriptors: MW 404.41, ALogP 4.89, HBA 3, HBD 0, PSA 49.74, QED 0.62
Compound (SMILES): O=S(=O)(c1ccccc1)N1N=C(C(F)(F)F)CC1c1ccc2ccccc2c1
InChIKey: KSTAZGPUGYBZCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 404.41, ALogP 4.89, HBA 3, HBD 0, PSA 49.74, QED 0.62
Compound (SMILES): O=S(=O)(c1ccccc1)N1N=C(C(F)(F)F)CC1c1ccc2c(c1)OCCO2
InChIKey: AIORHDXVRJHMHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 412.39, ALogP 3.51, HBA 5, HBD 0, PSA 68.2, QED 0.77
Compound (SMILES): O=S(=O)(c1ccccc1)N1N=C(C(F)(F)F)CC1c1ccc2c(c1)OCO2
InChIKey: GCWPYEYIYFGUSM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 398.36, ALogP 3.47, HBA 5, HBD 0, PSA 68.2, QED 0.79
Compound (SMILES): O=S(=O)(c1ccccc1)N1N=C(C(F)(F)F)CC1c1cccc2c1OCCO2
InChIKey: RZSRKLMNFSWHRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 27090 nM (pChEMBL 4.570000171661377)
Descriptors: MW 412.39, ALogP 3.51, HBA 5, HBD 0, PSA 68.2, QED 0.77
Compound (SMILES): O=S(=O)(c1ccccc1)N1N=C(C(F)(F)F)CC1c1cccc2c1OCO2
InChIKey: HKEXIKYWKAOJNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 398.36, ALogP 3.47, HBA 5, HBD 0, PSA 68.2, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2N=C(C(F)(F)F)CC2c2cccc3ccccc23)cc1
InChIKey: YECHQKZCAQFYMA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 89070 nM (pChEMBL 4.050000190734863)
Descriptors: MW 418.44, ALogP 5.2, HBA 3, HBD 0, PSA 49.74, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N2N=C(C(F)(F)F)CC2c2ccc3ccccc3c2)cc1
InChIKey: QKVOXRREWKCNEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 95380 nM (pChEMBL 4.019999980926514)
Descriptors: MW 418.44, ALogP 5.2, HBA 3, HBD 0, PSA 49.74, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N2N=C(C(F)(F)F)CC2c2ccc3c(c2)OCCO3)cc1
InChIKey: MEVLONRWNXJOFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 426.42, ALogP 3.82, HBA 5, HBD 0, PSA 68.2, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2N=C(C(F)(F)F)CC2c2ccc3c(c2)OCO3)cc1
InChIKey: BQQUXECVVCRHDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 412.39, ALogP 3.78, HBA 5, HBD 0, PSA 68.2, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2N=C(C(F)(F)F)CC2c2cccc3c2OCCO3)cc1
InChIKey: YILKRQSNHJJFJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 15370 nM (pChEMBL 4.809999942779541)
Descriptors: MW 426.42, ALogP 3.82, HBA 5, HBD 0, PSA 68.2, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2N=C(C(F)(F)F)CC2c2cccc3c2OCO3)cc1
InChIKey: YGFVMPRTUQKSCQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 412.39, ALogP 3.78, HBA 5, HBD 0, PSA 68.2, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(O)ccc3c(C)cc(=O)oc23)cc1O
InChIKey: ACPBSZFEHLIZFX-ZZXKWVIFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 352.34, ALogP 3.42, HBA 6, HBD 2, PSA 96.97, QED 0.42
Compound (SMILES): O=C1CCCn2nc(COc3ccccc3)cc21
InChIKey: ZFWHPXUPLYPULM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 242.28, ALogP 2.44, HBA 4, HBD 0, PSA 44.12, QED 0.83
Compound (SMILES): CC1CCn2nc(COc3ccccc3)cc2C1=O
InChIKey: JLBLXDRTKGEWJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 256.31, ALogP 2.68, HBA 4, HBD 0, PSA 44.12, QED 0.85
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCC1Cc1ccccc1
InChIKey: NZUUDMOPBXMRKX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 332.4, ALogP 3.91, HBA 4, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCC1c1ccc(F)cc1
InChIKey: LURXPGSUEHDSPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 336.37, ALogP 3.97, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): COc1ccccc1C1CCn2nc(COc3ccccc3)cc2C1=O
InChIKey: ORSZXICPDDDNMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 348.4, ALogP 3.84, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2nonc2S(=O)(=O)c2ccccc2)cc1
InChIKey: RLDZMTJMOHAERO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 381.39, ALogP 1.34, HBA 8, HBD 1, PSA 142.45, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1
InChIKey: WERYFCMHCDFDSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 397.39, ALogP 0.58, HBA 8, HBD 1, PSA 156.5, QED 0.61
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCOCCCCOCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: MXKQXLASRORHNH-ZGXWSNOMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 539.63, ALogP -0.49, HBA 8, HBD 5, PSA 175.4, QED 0.17
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCC[C@H](NC1=O)C(=O)N2)NO
InChIKey: BVYNKHHGAJSMBT-MYGLTJDJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 535.69, ALogP 1.82, HBA 6, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCCCCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2)NO
InChIKey: FESQCEOPKBAIAM-CLAROIROSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 535.69, ALogP 1.82, HBA 6, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CCCCC[C@@H]1NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCC)NC1=O
InChIKey: IYOLVIFIJXUYFW-MYGLTJDJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 537.7, ALogP 2.06, HBA 6, HBD 5, PSA 156.94, QED 0.13
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1ccccc1
InChIKey: JOHXANWACQPRMK-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of recombinant Grp94 (unknown origin) assessed as tracer bound after 24 hrs by fluorescence polarization assay
Measurement: Kd = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 349.77, ALogP 3.11, HBA 5, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)NC1CCCCC1
InChIKey: KVYSTEOWOWEWOK-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of recombinant Grp94 (unknown origin) assessed as tracer bound after 24 hrs by fluorescence polarization assay
Measurement: Kd = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.82, ALogP 2.92, HBA 5, HBD 3, PSA 95.86, QED 0.71
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1ccccc1Cl
InChIKey: RUORJAZNTGSSBN-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of recombinant Grp94 (unknown origin) assessed as tracer bound after 24 hrs by fluorescence polarization assay
Measurement: Kd = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 384.21, ALogP 3.76, HBA 5, HBD 3, PSA 95.86, QED 0.68
Compound (SMILES): CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(N)=O)c1=O
InChIKey: MIRXBDXWMZSIRY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 384.37, ALogP 0.68, HBA 6, HBD 3, PSA 127.31, QED 0.6
Compound (SMILES): CNC(=O)Cn1c(=O)c(C(=O)NC)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: XRNBUPRKOYQWFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 398.39, ALogP 0.94, HBA 6, HBD 3, PSA 113.32, QED 0.59
Compound (SMILES): CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O
InChIKey: SIDXJUHOOIRQED-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 412.42, ALogP 1.28, HBA 6, HBD 2, PSA 104.53, QED 0.66
Compound (SMILES): CCNC(=O)Cn1c(=O)c(C(=O)NC)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: VHAMPGOTHJHGRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 412.42, ALogP 1.33, HBA 6, HBD 3, PSA 113.32, QED 0.57
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)c(C(=O)NC)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: HHTJOARSCIPIIU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 440.48, ALogP 2.06, HBA 6, HBD 2, PSA 104.53, QED 0.59
Compound (SMILES): CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N2CCCC2)c1=O
InChIKey: CQJFSUBLVBRDAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.46, ALogP 1.81, HBA 6, HBD 2, PSA 104.53, QED 0.63
Compound (SMILES): c1ccc2c(-c3nccc4c3[nH]c3ccccc34)c[nH]c2c1
InChIKey: OGIMCDMIYGVEHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5AR (unknown origin) assessed as inhibition constant
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 283.33, ALogP 4.86, HBA 1, HBD 2, PSA 44.47, QED 0.45
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: XSLAHXIYJSPNKR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 596.77, ALogP 6.11, HBA 7, HBD 1, PSA 87.91, QED 0.16
Compound (SMILES): CN(C)c1ccc(/C=C2\COC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
InChIKey: MBVQFYXELMNIPW-BEQMOXJMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 452.47, ALogP 3.7, HBA 8, HBD 0, PSA 119.06, QED 0.37
Compound (SMILES): CN(C)c1ccc(/C=C2\CNC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
InChIKey: VAIHSXCXCCBTNV-BEQMOXJMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 451.48, ALogP 3.27, HBA 8, HBD 1, PSA 121.86, QED 0.4
Compound (SMILES): CN1C/C(=C\c2ccc(N(C)C)cc2[N+](=O)[O-])C(=O)/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C1
InChIKey: YLFXZYOUOHNWMF-XOBNHNQQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 465.51, ALogP 3.62, HBA 8, HBD 0, PSA 113.07, QED 0.36
Compound (SMILES): CN(C)c1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
InChIKey: RFESRTOEUQLFML-KOJZRSEWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 14560 nM (pChEMBL 4.840000152587891)
Descriptors: MW 541.61, ALogP 5.19, HBA 8, HBD 0, PSA 113.07, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)CCC/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: INJMMAFRGOWBGT-CTWPWMDCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 33540 nM (pChEMBL 4.46999979019165)
Descriptors: MW 412.58, ALogP 6.11, HBA 3, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)COC/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: PPJHUAUZFQZFQJ-GJHDBBOXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 39420 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.55, ALogP 4.95, HBA 4, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)CNC/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: STCSLEWFMHPGFM-GJHDBBOXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.57, ALogP 4.53, HBA 4, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CN1C/C(=C\c2ccc(N3CCCC3)cc2)C(=O)/C(=C/c2ccc(N3CCCC3)cc2)C1
InChIKey: CWMMOMIPYCYUPM-SIHVKLMXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 69220 nM (pChEMBL 4.159999847412109)
Descriptors: MW 427.59, ALogP 4.87, HBA 4, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)CN(Cc2ccccc2)C/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: RRMYFAUOOIISIJ-WECXDZCISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 51320 nM (pChEMBL 4.289999961853027)
Descriptors: MW 503.69, ALogP 6.44, HBA 4, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): C#Cc1c(Oc2ccc(-n3cc(C(=O)NCc4ccc(F)cc4)ccc3=O)cc2F)ccnc1N
InChIKey: SWKSVKGDYGSTPG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 472.45, ALogP 3.8, HBA 6, HBD 2, PSA 99.24, QED 0.42
Compound (SMILES): Nc1nccc(Oc2ccc(-n3cc(C(=O)NCc4ccc(F)cc4)ccc3=O)cc2F)c1C#CCO
InChIKey: QFCOPCFWICVDDB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 502.48, ALogP 3.16, HBA 7, HBD 3, PSA 119.47, QED 0.35
Compound (SMILES): CN(C)CC#Cc1c(Oc2ccc(-n3cc(C(=O)NCc4ccc(F)cc4)ccc3=O)cc2F)ccnc1N
InChIKey: PRYSLJCRIVHTSF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 529.55, ALogP 3.73, HBA 7, HBD 2, PSA 102.48, QED 0.35
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(=O)n(-c2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c1
InChIKey: PHFYLVFWKMYKKD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 472.45, ALogP 4.71, HBA 5, HBD 2, PSA 89.01, QED 0.37
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(=O)n(-c2ccc(Oc3ccnc4ccsc34)c(F)c2)c1
InChIKey: AYFQXTXFKRUYRR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 489.5, ALogP 5.45, HBA 6, HBD 1, PSA 73.22, QED 0.34
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(=O)n(-c2ccc(Oc3ncnc4ccsc34)c(F)c2)c1
InChIKey: LTRMKOGZJVHSPY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 490.49, ALogP 4.84, HBA 7, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3ccc(-n4cc(C(=O)NCc5ccc(F)cc5)ccc4=O)cc3F)c2cc1OC
InChIKey: BROFSDJWMUXLLV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 544.51, ALogP 4.8, HBA 8, HBD 1, PSA 104.57, QED 0.3
Compound (SMILES): COc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
InChIKey: QTYZEYQAKKAESB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 512.9, ALogP 4.48, HBA 7, HBD 2, PSA 108.47, QED 0.38
Compound (SMILES): CCOc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
InChIKey: KDRZNGVQJUMBTR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 526.93, ALogP 4.87, HBA 7, HBD 2, PSA 108.47, QED 0.34
Compound (SMILES): C=CCOc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
InChIKey: ZIWZSNCUWIEKBJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 538.94, ALogP 5.03, HBA 7, HBD 2, PSA 108.47, QED 0.29
Compound (SMILES): COCCOc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
InChIKey: HYAFVBWXZKFUKQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 556.95, ALogP 4.49, HBA 8, HBD 2, PSA 117.7, QED 0.28
Compound (SMILES): COc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3I)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
InChIKey: BLNJAGORPQMNJY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.35, ALogP 4.43, HBA 7, HBD 2, PSA 108.47, QED 0.3
Compound (SMILES): COCCOc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3I)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
InChIKey: BZLPOECTUANVIW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 648.4, ALogP 4.45, HBA 8, HBD 2, PSA 117.7, QED 0.19
Compound (SMILES): COc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3C#CCO)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
InChIKey: WNBXISDRKFUVPD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 532.5, ALogP 3.17, HBA 8, HBD 3, PSA 128.7, QED 0.31
Compound (SMILES): COc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3C#CCN(C)C)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
InChIKey: NNDJORBAJIYJFT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 559.57, ALogP 3.74, HBA 8, HBD 2, PSA 111.71, QED 0.32
Compound (SMILES): COc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3-c3ccc(F)cc3)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
InChIKey: JQGNMEXDNVFIAC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 572.54, ALogP 5.63, HBA 7, HBD 2, PSA 108.47, QED 0.25
Compound (SMILES): COc1cc(O)ccc1/C=C1\SC(=O)NC1=O
InChIKey: VESGBWCBYXZTMM-WTKPLQERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 251.26, ALogP 1.72, HBA 5, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): Nc1cccc(CCc2nc3ccccc3c3nc(N)nn23)c1
InChIKey: DNHYUSSEMFHEAT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 304.36, ALogP 2.23, HBA 6, HBD 2, PSA 95.12, QED 0.57
Compound (SMILES): COc1ccc(Cc2nc3ccccc3c3nc(N)nn23)cc1
InChIKey: KIXIVVHLJBNVBY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 305.34, ALogP 2.46, HBA 6, HBD 1, PSA 78.33, QED 0.63
Compound (SMILES): COc1cc(Cc2nc3ccccc3c3nc(N)nn23)cc(OC)c1
InChIKey: OOUWYRBLMZEUGI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 335.37, ALogP 2.47, HBA 7, HBD 1, PSA 87.56, QED 0.62
Compound (SMILES): COc1ccc(Cc2nc3ccccc3c3nc(N)nn23)c(OC)c1
InChIKey: LEJYGUKUDQAMDM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 335.37, ALogP 2.47, HBA 7, HBD 1, PSA 87.56, QED 0.62
Compound (SMILES): COc1ccc(OC)c(Cc2nc3ccccc3c3nc(N)nn23)c1
InChIKey: SCFYCDIYCRZUGM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 335.37, ALogP 2.47, HBA 7, HBD 1, PSA 87.56, QED 0.62
Compound (SMILES): COc1ccc(Cc2nc3ccccc3c3nc(N)nn23)cc1OC
InChIKey: KMFADYOPVNABSZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.37, ALogP 2.47, HBA 7, HBD 1, PSA 87.56, QED 0.62
Compound (SMILES): Nc1nc2c3ccccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: GPDFQUXFCMBYJK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 319.32, ALogP 2.18, HBA 7, HBD 1, PSA 87.56, QED 0.61
Compound (SMILES): Nc1nc2c3ccccc3nc(Cc3cc(O)cc(O)c3)n2n1
InChIKey: DXCBGOVJQFRCDX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 307.31, ALogP 1.86, HBA 7, HBD 3, PSA 109.56, QED 0.52
Compound (SMILES): Nc1nc2c3ccccc3nc(Cc3ccc(O)cc3O)n2n1
InChIKey: NRHMKHQTOXLZOB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 307.31, ALogP 1.86, HBA 7, HBD 3, PSA 109.56, QED 0.52
Compound (SMILES): Nc1nc2c3ccc(F)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: KSNWJWORHKIJDQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1nc2c3ccc(S(N)(=O)=O)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: ZQQVJQOAKZOWGL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 398.4, ALogP 0.83, HBA 9, HBD 2, PSA 147.72, QED 0.52
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1nc2c3c(F)cc(F)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: ZPZPIJXUHQETIS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.3, ALogP 2.46, HBA 7, HBD 1, PSA 87.56, QED 0.59
Compound (SMILES): Nc1nc2c3c(Cl)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: YVQAXDKMZDHIHC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.77, ALogP 2.83, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1nc2c3ccc(O)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: YAMXKKKFCPWQEN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 335.32, ALogP 1.88, HBA 8, HBD 2, PSA 107.79, QED 0.58
Compound (SMILES): Nc1nc2c3cccc(O)c3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: VVKXMAUATACBJC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 335.32, ALogP 1.88, HBA 8, HBD 2, PSA 107.79, QED 0.58
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54
Compound (SMILES): NCc1ccc2nc(Cc3ccc4c(c3)OCO4)n3nc(N)nc3c2c1
InChIKey: KBAITLSJPIUWAL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.37, ALogP 1.64, HBA 8, HBD 2, PSA 113.58, QED 0.58
Compound (SMILES): OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIKey: GIAVVFIPFBOBRR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 363.38, ALogP 2.47, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: QPVNTDBWWRFMIC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): NCCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: VNXRDGWFEVVBHT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 377.41, ALogP 1.55, HBA 9, HBD 3, PSA 125.61, QED 0.48
Compound (SMILES): CN(C)CCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: GVNVEWBDLHLLOP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 405.46, ALogP 2.15, HBA 9, HBD 2, PSA 102.83, QED 0.5
Compound (SMILES): Nc1nc2c3ccc(NCCN4CCCC4)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: FOPLDDYDYSLQNH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 431.5, ALogP 2.69, HBA 9, HBD 2, PSA 102.83, QED 0.48
Compound (SMILES): CN1CCN(c2ccc3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: KPIUPUAUBYKPSB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 417.47, ALogP 1.93, HBA 9, HBD 1, PSA 94.04, QED 0.54
Compound (SMILES): COCCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: GVGRBQBDCRQHQS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 392.42, ALogP 2.24, HBA 9, HBD 2, PSA 108.82, QED 0.48
Compound (SMILES): Nc1nc2c3ccc(C(=O)NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: HBVANFYJAUIBIX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 406.4, ALogP 0.9, HBA 9, HBD 3, PSA 136.89, QED 0.44
Compound (SMILES): Nc1nc2c3ccc(C(=O)NCCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: MBNCTAZUUZKCMD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 420.43, ALogP 1.29, HBA 9, HBD 3, PSA 136.89, QED 0.4
Compound (SMILES): Cc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2ccccc2)cc1
InChIKey: CQBBSZUVCQFFIZ-OAQYLSRUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.87, ALogP 5.35, HBA 3, HBD 1, PSA 52.9, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2N=C(c3cc(Cl)ccc3O)C[C@@H]2c2ccc(C)cc2)cc1
InChIKey: LSDJTXVUSCPPJT-JOCHJYFZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 420.9, ALogP 5.35, HBA 4, HBD 1, PSA 62.13, QED 0.62
Compound (SMILES): Cc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2snnc2C)cc1
InChIKey: DVINTLHNYKKKNC-QGZVFWFLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 412.9, ALogP 4.51, HBA 6, HBD 1, PSA 78.68, QED 0.69
Compound (SMILES): Cc1ccc([C@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccncc2)cc1
InChIKey: IZCSCTFMBMVXPC-HXUWFJFHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 436.31, ALogP 4.85, HBA 4, HBD 1, PSA 65.79, QED 0.64
Compound (SMILES): Cc1ccc([C@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccco2)cc1
InChIKey: YWYFHRGBFGTQFU-GOSISDBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 425.28, ALogP 5.05, HBA 4, HBD 1, PSA 66.04, QED 0.64
Compound (SMILES): Cc1ccc([C@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccccc2)cc1
InChIKey: IUEJRPNRKWUJEV-OAQYLSRUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.32, ALogP 5.45, HBA 3, HBD 1, PSA 52.9, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2N=C(c3cc(Br)ccc3O)C[C@@H]2c2ccc(C)cc2)cc1
InChIKey: AFHIZAGAVXGPBA-JOCHJYFZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 79220 nM (pChEMBL 4.099999904632568)
Descriptors: MW 465.35, ALogP 5.46, HBA 4, HBD 1, PSA 62.13, QED 0.56
Compound (SMILES): Cc1ccc([C@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2cccs2)cc1
InChIKey: ZXEXMIKIIKYQLO-GOSISDBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 441.35, ALogP 5.52, HBA 4, HBD 1, PSA 52.9, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=N\NC(=O)c2ccc(OC)cc2)c2ccc(Br)cc2)cc1
InChIKey: PFRPQVFOKCCDRW-QGSVLCHKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 465.35, ALogP 5.31, HBA 4, HBD 1, PSA 59.92, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=N\NC(=O)c2ccco2)c2ccc(Br)cc2)cc1
InChIKey: OTQHQVNLIIBVPU-ARGGBEGESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 425.28, ALogP 4.9, HBA 4, HBD 1, PSA 63.83, QED 0.45
Compound (SMILES): Cc1ccc(/C=C/C(=N\NC(=O)c2cccs2)c2ccc(Cl)cc2)cc1
InChIKey: ZDMISNIHKZAHFI-RQLCIQNHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 380.9, ALogP 5.56, HBA 3, HBD 1, PSA 41.46, QED 0.46
Compound (SMILES): Cc1ccc(/C=C/C(=N/NC(=O)c2snnc2C)c2ccc(Cl)cc2)cc1
InChIKey: JVIRTQVFRYNZMQ-KAOWQTPLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.9, ALogP 4.66, HBA 5, HBD 1, PSA 67.24, QED 0.5
Compound (SMILES): Cc1cccc(/C=C/C(=N/NC(=O)c2snnc2C)c2ccc(Cl)cc2)c1
InChIKey: OQZWZQLGJADKDM-IQULRFRNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 396.9, ALogP 4.66, HBA 5, HBD 1, PSA 67.24, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=N/NC(=O)c2snnc2C)c2ccc(Cl)cc2)cc1
InChIKey: MSTSNCRHGYGSHT-OKYUSYETSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.9, ALogP 4.36, HBA 6, HBD 1, PSA 76.47, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=N\NC(=O)c2ccc(OC)cc2)c2ccc(Cl)cc2)cc1
InChIKey: VFIBQMOYIBLGBS-QGSVLCHKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 420.9, ALogP 5.2, HBA 4, HBD 1, PSA 59.92, QED 0.42