lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1ccc(-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: DMLXPQUGDNOKAV-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 = 3800 nM (pChEMBL 5.420000076293945)
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: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1311 nM (pChEMBL 5.880000114440918)
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 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 = 7396 nM (pChEMBL 5.130000114440918)
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 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 = 3330 nM (pChEMBL 5.480000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 57530 nM (pChEMBL 4.239999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 40610 nM (pChEMBL 4.389999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 10760 nM (pChEMBL 4.96999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 17640 nM (pChEMBL 4.75)
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)OCO2
InChIKey: GCWPYEYIYFGUSM-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 = 14110 nM (pChEMBL 4.849999904632568)
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)CC1c1cccc2c1OCO2
InChIKey: HKEXIKYWKAOJNB-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 = 60980 nM (pChEMBL 4.210000038146973)
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)CC2c2ccc3c(c2)OCCO3)cc1
InChIKey: MEVLONRWNXJOFR-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 = 1320 nM (pChEMBL 5.880000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
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)CC2c2cccc3c2OCO3)cc1
InChIKey: YGFVMPRTUQKSCQ-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 = 57360 nM (pChEMBL 4.239999771118164)
Descriptors: MW 412.39, ALogP 3.78, HBA 5, HBD 0, PSA 68.2, QED 0.77
Compound (SMILES): O=C1CCCn2nc(COc3ccccc3)cc21
InChIKey: ZFWHPXUPLYPULM-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 = 128.82 nM (pChEMBL 6.889999866485596)
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 = 285 nM (pChEMBL 6.539999961853027)
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 = 124 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 nM (pChEMBL 7.460000038146973)
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 nM (pChEMBL 7.369999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 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 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 537.7, ALogP 2.06, HBA 6, HBD 5, PSA 156.94, QED 0.13
Compound (SMILES): c1ccc2c(-c3nccc4c3[nH]c3ccccc34)c[nH]c2c1
InChIKey: OGIMCDMIYGVEHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C (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): 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 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 = 18550 nM (pChEMBL 4.730000019073486)
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 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 = 7880 nM (pChEMBL 5.099999904632568)
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 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 = 9120 nM (pChEMBL 5.039999961853027)
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 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 = 19220 nM (pChEMBL 4.71999979019165)
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 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 = 54320 nM (pChEMBL 4.260000228881836)
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 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 414.55, ALogP 4.95, HBA 4, HBD 0, PSA 32.78, QED 0.66
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 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 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 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 = 57220 nM (pChEMBL 4.239999771118164)
Descriptors: MW 503.69, ALogP 6.44, HBA 4, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): COc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
InChIKey: QTYZEYQAKKAESB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 kinase domain (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 512.9, ALogP 4.48, HBA 7, HBD 2, PSA 108.47, QED 0.38
Compound (SMILES): COc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3I)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
InChIKey: BLNJAGORPQMNJY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 kinase domain (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 604.35, ALogP 4.43, HBA 7, HBD 2, PSA 108.47, QED 0.3
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 FP displacement assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 319.32, ALogP 2.18, HBA 7, HBD 1, PSA 87.56, QED 0.61
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54
Compound (SMILES): OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIKey: GIAVVFIPFBOBRR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): Cc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2ccccc2)cc1
InChIKey: CQBBSZUVCQFFIZ-OAQYLSRUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 29660 nM (pChEMBL 4.53000020980835)
Descriptors: MW 465.35, ALogP 5.46, HBA 4, HBD 1, PSA 62.13, QED 0.56
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 990 nM (pChEMBL 6)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 420.9, ALogP 5.2, HBA 4, HBD 1, PSA 59.92, QED 0.42
Compound (SMILES): Cc1ccc(/C=C/C(=N/NC(=O)c2snnc2C)c2ccc(O)cc2)cc1
InChIKey: AQIQDTVKCYWMAY-KUZSRZIKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 378.46, ALogP 3.71, HBA 6, HBD 2, PSA 87.47, QED 0.52
Compound (SMILES): COc1ccc(C(/C=C/c2ccc(C)cc2)=N\NC(=O)c2snnc2C)cc1
InChIKey: OZUZYCMRXPIBJC-VBYNVFIDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.48, ALogP 4.01, HBA 6, HBD 1, PSA 76.47, QED 0.51
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1cccc(Cl)c1-2
InChIKey: GLEHIAKCDYGKIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 301.73, ALogP 1.82, HBA 2, HBD 3, PSA 101.7, QED 0.55
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1cc(Cl)ccc1-2
InChIKey: PLQYXAFLOHYGBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 301.73, ALogP 1.82, HBA 2, HBD 3, PSA 101.7, QED 0.55
Compound (SMILES): Cc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1C2O.Cl
InChIKey: COAAILNKEUXCBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 281.31, ALogP 1.47, HBA 2, HBD 3, PSA 101.7, QED 0.54
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1cccc(F)c1-2
InChIKey: VCUHHNMYBGUWIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 285.28, ALogP 1.3, HBA 2, HBD 3, PSA 101.7, QED 0.54
Compound (SMILES): CCc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1C2O
InChIKey: NGBRYMGANCHZQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 295.34, ALogP 1.72, HBA 2, HBD 3, PSA 101.7, QED 0.58
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1ccc(Cl)cc1-2
InChIKey: DVYWOUDQJIHLBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 301.73, ALogP 1.82, HBA 2, HBD 3, PSA 101.7, QED 0.55
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1c(Cl)cccc1-2
InChIKey: GRLCBDQYZWQLGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 301.73, ALogP 1.82, HBA 2, HBD 3, PSA 101.7, QED 0.55
Compound (SMILES): Cc1cccc2c1C(O)c1cc(C(=O)N=C(N)N)ccc1-2.Cl
InChIKey: XXMIBYJNMRUJES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 281.31, ALogP 1.47, HBA 2, HBD 3, PSA 101.7, QED 0.54
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1cccc(CO)c1-2
InChIKey: FZZFZRSSXDRSOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 297.31, ALogP 0.65, HBA 3, HBD 4, PSA 121.93, QED 0.48
Compound (SMILES): COCc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1C2O.Cl
InChIKey: QEDWJKUEYHSOAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 311.34, ALogP 1.31, HBA 3, HBD 3, PSA 110.93, QED 0.58
Compound (SMILES): CC(=O)NC1c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: NOSRMYMYRRFJKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 308.34, ALogP 1.31, HBA 2, HBD 3, PSA 110.57, QED 0.57
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(N)c1ccccc1-2
InChIKey: SWESLPICXNNAHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 266.3, ALogP 1.13, HBA 2, HBD 3, PSA 107.49, QED 0.53
Compound (SMILES): Cl.N=C(N)NC(=O)c1ccc2c(c1)C(F)c1ccccc1-2
InChIKey: LXIYIAFMCMTCHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 269.28, ALogP 2.35, HBA 2, HBD 3, PSA 78.97, QED 0.55
Compound (SMILES): CC1c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: LTZZSDPBKPGDSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 265.32, ALogP 2.23, HBA 1, HBD 2, PSA 81.47, QED 0.61
Compound (SMILES): CC1(O)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: YOHOVGGGJNLYRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 281.31, ALogP 1.34, HBA 2, HBD 3, PSA 101.7, QED 0.54
Compound (SMILES): Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1
InChIKey: BKBYSKGMHADPJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 9714 nM (pChEMBL 5.010000228881836)
Descriptors: MW 256.24, ALogP 2.52, HBA 5, HBD 1, PSA 77.83, QED 0.76
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1
InChIKey: OHMPXDCOVKOOAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 426.81, ALogP 4.91, HBA 5, HBD 1, PSA 80.91, QED 0.49
Compound (SMILES): Nc1nc2c3c(NCCO)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: CVMXDRJFHVAAAN-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 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: QUYGYUVUHYMMRW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): CCCCn1c(Cc2ccc(OCC)cc2)nc2cc(C(=O)N(CC)CC)ccc21
InChIKey: ZZYZZOOPUSCGBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 407.56, ALogP 5.31, HBA 4, HBD 0, PSA 47.36, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCCCCCN(C)C)cc1
InChIKey: DSVQYYJVKMYUOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting in presence of CP55940
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 534.79, ALogP 7.19, HBA 5, HBD 0, PSA 50.6, QED 0.16
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCCCCCN(C)CCCCCCCCCCn2c(Cc3ccc(OCC)cc3)nc3cc(C(=O)N(CC)CC)ccc32)cc1
InChIKey: LIBFXILVWPAUSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting in presence of CP55940
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1010.47
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCN(C)CCCn2c(Cc3ccc(OCC)cc3)nc3cc(C(=O)N(CC)CC)ccc32)cc1
InChIKey: BAYIEZIVBJSDAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting in presence of CP55940
Measurement: EC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 814.09, ALogP 8.74, HBA 9, HBD 0, PSA 97.96, QED 0.07
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCCCCCCCCN(C)C)ccc3n2CCC(C)C)cc1
InChIKey: HJRTXLVNPHKZKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting in presence of CP55940
Measurement: EC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 548.82, ALogP 7.48, HBA 5, HBD 1, PSA 59.39, QED 0.16
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCCCCCCCCN(C)CCCCCCCCCCNC(=O)c4ccc5c(c4)nc(Cc4ccc(OCC)cc4)n5CCC(C)C)ccc3n2CCC(C)C)cc1
InChIKey: PGYGYIVEQQZKCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting in presence of CP55940
Measurement: EC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 1038.52
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCN(C)CCCNC(=O)c4ccc5c(c4)nc(Cc4ccc(OCC)cc4)n5CCC(C)C)ccc3n2CCC(C)C)cc1
InChIKey: QGOXBMXBECDKRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting in presence of CP55940
Measurement: EC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 842.14, ALogP 9.33, HBA 9, HBD 2, PSA 115.54, QED 0.06
Compound (SMILES): CC(=O)NCCc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1
InChIKey: JHTQAXVIYRXQQY-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.4, ALogP 3.88, HBA 4, HBD 2, PSA 94.46, QED 0.66
Compound (SMILES): CS(=O)(=O)NCCc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1
InChIKey: MGKQPZFQZLLPPL-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.46, ALogP 3.29, HBA 5, HBD 2, PSA 111.53, QED 0.6
Compound (SMILES): N#CC1(c2cc(C[C@H](O)CO)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1
InChIKey: IMOQEWXBWXGJOX-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using diclofenac as substrate after 10 mins by SPE-MS analysis in presence of NADPH
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.38, ALogP 3.09, HBA 5, HBD 3, PSA 105.82, QED 0.61
Compound (SMILES): N#CC1(c2cc(C[C@@H](O)CO)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1
InChIKey: IMOQEWXBWXGJOX-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using diclofenac as substrate after 10 mins by SPE-MS analysis in presence of NADPH
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.38, ALogP 3.09, HBA 5, HBD 3, PSA 105.82, QED 0.61
Compound (SMILES): O=S(=O)(CCc1ccccc1)NNc1ccccc1
InChIKey: XTISXBJGZAOWCH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 276.36, ALogP 2.18, HBA 3, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): Cc1cccc(NNS(=O)(=O)c2ccc(C(=O)NCC(=O)O)cc2)c1
InChIKey: LRSJQQKSYNVCRU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 363.4, ALogP 1.11, HBA 5, HBD 4, PSA 124.6, QED 0.55
Compound (SMILES): Cc1cc(/C=C2/S/C(=N/c3ccc(Cl)cc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: VESBRLWXQGRPDG-RGVLZGJSSA-N
Target: UDP-N-acetylmuramoylalanine--D-glutamate ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P14900
Assay: Inhibition of Escherichia coli MurD after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 495.94, ALogP 5.04, HBA 6, HBD 3, PSA 120.99, QED 0.43
Compound (SMILES): Cc1cc(/C=C2/S/C(=N/c3ccc(Br)cc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: IHCFMJJRYZWSNP-RGVLZGJSSA-N
Target: UDP-N-acetylmuramoylalanine--D-glutamate ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P14900
Assay: Inhibition of Escherichia coli MurD after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 540.4, ALogP 5.14, HBA 6, HBD 3, PSA 120.99, QED 0.39
Compound (SMILES): Fc1ccc(OC(CC2CNC2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: LTRGRJOIAIYRCQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2ccccc2)ccc1Cl
InChIKey: LWGULHIUMBMSRR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 305.78, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2cccc(Cl)c2)ccc1Cl
InChIKey: YFFZLXAPKOKACC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2ccccc2F)ccc1Cl
InChIKey: GVIKXRIOBFGDFP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1cccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)c1
InChIKey: JAJZURBQJLCEQE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1ccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)cc1
InChIKey: GVURCJXFYIMVMG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2ccccc2Cl)ccc1Cl
InChIKey: FQRVPUNOHDAYPI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cc1ccccc1OC(CC1CNC1)c1ccc(Cl)c(F)c1
InChIKey: AVYVBCVILBXGLV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.81, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Cc1cccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)c1
InChIKey: PMFYWAOJTSDFLF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 319.81, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Cc1ccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)cc1
InChIKey: NFVMXEOTEJTNLP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 319.81, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: UFOGKVCQIBKIPF-XWTMOSNGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 484.69, ALogP 1.98, HBA 6, HBD 3, PSA 107.61, QED 0.45
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: GHEMSUBEZDZMNW-NMLBUPMWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.74, ALogP 2.62, HBA 6, HBD 3, PSA 107.61, QED 0.47
Compound (SMILES): O=C1N[C@@H]2CCCCCSSCCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: ZQICYEMFUJEREY-NAVOZUGXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.79, ALogP 3.2, HBA 6, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCOCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: KEWVXCHCIIDYGU-MWDXBVQZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.66, ALogP 0.83, HBA 7, HBD 3, PSA 116.84, QED 0.43
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: GHEMSUBEZDZMNW-HAGHYFMRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 512.74, ALogP 2.62, HBA 6, HBD 3, PSA 107.61, QED 0.47
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCCCSSCCCCC[C@@H](NC1=O)C(=O)N2
InChIKey: QUONJWHHYGIQCS-RCTAOEEJSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.81, ALogP 3.58, HBA 6, HBD 3, PSA 107.61, QED 0.44
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: HOIIHACBCFLJET-SFTDATJTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at presynaptic D2 receptor (unknown origin)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21
InChIKey: SCHKZZSVELPJKU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at holding potential of -80 mV by whole cell patch clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.51, ALogP 2.96, HBA 6, HBD 2, PSA 74.57, QED 0.76
Compound (SMILES): Cc1c2[nH]c(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)[nH]c12
InChIKey: ZQWZDAGMSVUJGI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.25, ALogP 1.07, HBA 4, HBD 4, PSA 140.32, QED 0.52
Compound (SMILES): Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1
InChIKey: VDUUABBYYOPFAW-WMMMYUQOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human V1B receptor expressed in CHO cell membranes
Measurement: Ki = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 616.71, ALogP 6.39, HBA 5, HBD 1, PSA 86.1, QED 0.34