lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: TZRMVMQZTUFNGG-JOCHJYFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 542.63, ALogP 5.45, HBA 6, HBD 1, PSA 99.13, QED 0.32
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)c(Cl)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: SMQHICHIKHDWQK-JOCHJYFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 559.08, ALogP 5.97, HBA 6, HBD 1, PSA 99.13, QED 0.29
Compound (SMILES): Cc1c(Cl)c(OCCCS(C)(=O)=O)c(Cl)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: LEQBIYIYFWBWEQ-OAQYLSRUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 593.53, ALogP 6.62, HBA 6, HBD 1, PSA 99.13, QED 0.25
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Cl)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4Cl)cc3)cc2)[nH]1)C(C)C
InChIKey: HJKMXSQUWHPDOS-KRCBVYEFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 807.78, ALogP 7.53, HBA 8, HBD 4, PSA 174.64, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(F)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4F)cc3)cc2)[nH]1)C(C)C
InChIKey: IYDMAGVFBIEVMF-KRCBVYEFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 774.87, ALogP 6.5, HBA 8, HBD 4, PSA 174.64, QED 0.13
Compound (SMILES): Clc1ccccc1CNc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1
InChIKey: PWXHGWMZTWHEKM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 407.95, ALogP 4.82, HBA 5, HBD 2, PSA 53.08, QED 0.59
Compound (SMILES): Clc1cccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)c1
InChIKey: KEOHOXIMLALKHI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.95, ALogP 4.82, HBA 5, HBD 2, PSA 53.08, QED 0.59
Compound (SMILES): Clc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: OODPIPSSGLSZPL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.95, ALogP 4.82, HBA 5, HBD 2, PSA 53.08, QED 0.59
Compound (SMILES): Brc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: WOAVNWHCIXCOIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 452.4, ALogP 4.93, HBA 5, HBD 2, PSA 53.08, QED 0.53
Compound (SMILES): Fc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: FFPGDISVVGINKZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.49, ALogP 4.3, HBA 5, HBD 2, PSA 53.08, QED 0.63
Compound (SMILES): Cc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: WPGWJDQGLFQPSF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.53, ALogP 4.47, HBA 5, HBD 2, PSA 53.08, QED 0.63
Compound (SMILES): COc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: JCSHNHCWHQCGHC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 403.53, ALogP 4.17, HBA 6, HBD 2, PSA 62.31, QED 0.59
Compound (SMILES): COc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1OC
InChIKey: RSFRMMSXJWXLBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 433.56, ALogP 4.18, HBA 7, HBD 2, PSA 71.54, QED 0.52
Compound (SMILES): COc1cc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc(OC)c1OC
InChIKey: HRNBEQMXRSPNKX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 463.58, ALogP 4.19, HBA 8, HBD 2, PSA 80.77, QED 0.46
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4ccccc4)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: DXUUCUOGOUUQQO-OHIDFYLOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.53, ALogP 2.87, HBA 5, HBD 1, PSA 70.08, QED 0.75
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4cccnc4)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: GFXCTOCAZGPWLH-HLUKFBSCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 423.51, ALogP 2.26, HBA 6, HBD 1, PSA 82.97, QED 0.74
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4cccs4)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: PGNJQKHFHXVREE-GZJHNZOKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 428.55, ALogP 2.93, HBA 6, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4ccc(C)s4)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: UEYSPDOWBSXNBR-MUCZFFFMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 442.58, ALogP 3.24, HBA 6, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4sccc4C)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: FHUJDTODWDYPIA-MUCZFFFMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 442.58, ALogP 3.24, HBA 6, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CCN(C(=O)c3cccs3)C[C@H]2O)CC1
InChIKey: KJBRKAKQRIVFCD-STYNFMPRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 416.52, ALogP 3.06, HBA 5, HBD 1, PSA 60.85, QED 0.78
Compound (SMILES): Cc1ccsc1C(=O)N1CC[C@@H](N2CCC(C(=O)c3ccc(F)cc3)CC2)[C@H](O)C1.O=C(O)C(=O)O
InChIKey: PLAZRMKLMUBNPD-GZJHNZOKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 430.55, ALogP 3.37, HBA 5, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CCN(C(=O)c4cccs4)C[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: CVITYAJOWNFZMN-GZJHNZOKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 1334 nM (pChEMBL 5.880000114440918)
Descriptors: MW 428.55, ALogP 2.93, HBA 6, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CCN(C(=O)c4ccc(C)s4)C[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: QUWFWYSXOTZVOB-MUCZFFFMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 442.58, ALogP 3.24, HBA 6, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): Nc1nc2c(c(Nc3ccc(F)cc3)n1)-c1ccccc1C2
InChIKey: SRFCANVGZHMDGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 292.32, ALogP 3.51, HBA 4, HBD 2, PSA 63.83, QED 0.59
Compound (SMILES): CC(C)c1ccc(Nc2nc(N)nc3c2-c2ccccc2C3)cc1
InChIKey: PUPIDEKMUKQDBG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 316.41, ALogP 4.5, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): Nc1nc2c(c(Nc3cccc(F)c3)n1)-c1ccccc1C2
InChIKey: JJUMBPJQWGPNKX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 292.32, ALogP 3.51, HBA 4, HBD 2, PSA 63.83, QED 0.59
Compound (SMILES): Nc1nc2c(c(Nc3ccc(Cl)cc3)n1)-c1ccccc1C2
InChIKey: PUNTVOFUMRATBV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 308.77, ALogP 4.03, HBA 4, HBD 2, PSA 63.83, QED 0.59
Compound (SMILES): Nc1nc2c(c(Nc3cccc(Br)c3)n1)-c1ccccc1C2
InChIKey: QVKUVEHRSYCMGZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 353.22, ALogP 4.14, HBA 4, HBD 2, PSA 63.83, QED 0.57
Compound (SMILES): Nc1nc2c(c(Nc3ccc(Br)cc3)n1)-c1ccccc1C2
InChIKey: HESYGFVBSYSLJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 353.22, ALogP 4.14, HBA 4, HBD 2, PSA 63.83, QED 0.57
Compound (SMILES): COc1cccc(Nc2nc(N)nc3c2-c2ccccc2C3)c1
InChIKey: NLHWLKWHFRIZDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 304.35, ALogP 3.38, HBA 5, HBD 2, PSA 73.06, QED 0.61
Compound (SMILES): Nc1nc2c(c(Nc3ccc(F)c(Cl)c3)n1)-c1ccccc1C2
InChIKey: GTLDVWXJAMGWRF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 326.76, ALogP 4.17, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): Nc1nc2c(c(Nc3ccc(Cl)cc3F)n1)-c1ccccc1C2
InChIKey: WHCQIGNZIYEVMT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 326.76, ALogP 4.17, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): CN1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3[nH]2)CC1
InChIKey: YLZDMOSAEQTTBH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from wild type human histamine H4 receptor transfected in HEK293T cells after 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 288.31, ALogP 1.46, HBA 4, HBD 1, PSA 82.48, QED 0.67
Compound (SMILES): CCCCNc1cccc(NC(=O)c2ccccc2Br)c1
InChIKey: GSHBQNVGNFDHND-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Negative allosteric modulation of PAR1 in human EAhy926 cells assessed as reduction in TFLLRN-NH2-induced intracellular calcium mobilization incubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.26, ALogP 4.91, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CC(C)CC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1
InChIKey: MOFSYUGAGGTVIT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 mins followed by TFLLRN-NH2 addition measured at 5 secs interval for 250 secs by Fluo-4/AM dye based fluorescence assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 375.27, ALogP 4.69, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): c1ccc(CN2CCC(Nc3nccc(NCc4ccc5c(c4)OCO5)n3)CC2)cc1
InChIKey: PCQQLSGOOJZBEN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 417.51, ALogP 3.89, HBA 7, HBD 2, PSA 71.54, QED 0.6
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)ccc2c(=O)n1O
InChIKey: PVHBFZWAZPGILL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 246.14, ALogP 0.95, HBA 4, HBD 2, PSA 75.09, QED 0.68
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc2c(=O)n1O
InChIKey: PNSNLNCZVCQVAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 291.14, ALogP 0.85, HBA 6, HBD 2, PSA 118.23, QED 0.46
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)c(-n3cnnc3)cc2c(=O)n1O
InChIKey: NEBXFVDNEGQGOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 313.19, ALogP 0.53, HBA 7, HBD 2, PSA 105.8, QED 0.64
Compound (SMILES): CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
InChIKey: ARTYOOFBEGPUAU-NSXHFEBNSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before ATP addition and measured up to 120 mins measured by malachite green assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 512.64, ALogP 3.92, HBA 7, HBD 1, PSA 102.43, QED 0.45
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)cc([N+](=O)[O-])c3[nH]2)CC1
InChIKey: FKACYPTZQOXPJW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at histamine H4 receptor (unknown origin) expressed in HEK293T cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.75, ALogP 2.12, HBA 4, HBD 1, PSA 82.48, QED 0.68
Compound (SMILES): CCn1/c(=C\C=C\C2=[N+](CC)c3cccc4cccc2c34)c2cccc3cccc1c32.[I-]
InChIKey: XEVONBQEQBFIJT-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of His6X-tagged PRMT3 expressed in Escherichia coli BL21(DE3) cells using [14C]-S-adenosyl-L-methionine and histone H4 peptide after 8 mins by scintillation counting
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 401.53, ALogP 6.19, HBA 1, HBD 0, PSA 7.94, QED 0.32
Compound (SMILES): CCCCN1/C(=C/C=C/C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[I-]
InChIKey: HWWGFJINQTYLLX-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 541.8, ALogP 10.21, HBA 1, HBD 0, PSA 6.25, QED 0.2
Compound (SMILES): O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1
InChIKey: IIBSHMFXVWTQSJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.64, ALogP 2.66, HBA 3, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc(-c3cc4ccccc4oc3=O)cc2)c1
InChIKey: RTMBGYVFBGIVHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 528.65, ALogP 6.64, HBA 6, HBD 1, PSA 81.01, QED 0.15
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: BIWGLWXGEPTCNE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide preincubated for 20 mins before [14C]-anandamide addition measured after 30 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 516.64, ALogP 6.52, HBA 6, HBD 1, PSA 81.01, QED 0.16
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: GCQJMAWCJXPWDH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide preincubated for 20 mins before [14C]-anandamide addition measured after 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 530.67, ALogP 6.91, HBA 6, HBD 1, PSA 81.01, QED 0.14
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: LPCKLAOPKGFZKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide preincubated for 20 mins before [14C]-anandamide addition measured after 30 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 528.65, ALogP 6.2, HBA 6, HBD 1, PSA 81.01, QED 0.16
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1
InChIKey: SBQAIYUBGADZLI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide preincubated for 20 mins before [14C]-anandamide addition measured after 30 mins
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 565.71, ALogP 5.07, HBA 8, HBD 1, PSA 93.48, QED 0.19
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3cccnc3oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: UAAXSLDYQFFMML-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide preincubated for 20 mins before [14C]-anandamide addition measured after 30 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 579.7, ALogP 6.74, HBA 7, HBD 1, PSA 93.9, QED 0.11
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3cccnc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1
InChIKey: ZFRILRHOSKWEAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide preincubated for 20 mins before [14C]-anandamide addition measured after 30 mins
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 616.76, ALogP 5.61, HBA 9, HBD 1, PSA 106.37, QED 0.13
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12
InChIKey: DACARRUBIAXSBX-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using MCA-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.AcOH as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540.54, ALogP 2.41, HBA 8, HBD 4, PSA 164.02, QED 0.29
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIKey: CZRLAOXITNZAJA-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using MCA-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.AcOH as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.48, ALogP 4.38, HBA 6, HBD 3, PSA 125.69, QED 0.29
Compound (SMILES): COc1ccc(C/C(=N\O)C(=O)NCCSC)cc1Br
InChIKey: JYCYFTYNRQBARD-LFIBNONCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.26, ALogP 2.31, HBA 5, HBD 2, PSA 70.92, QED 0.34
Compound (SMILES): COc1ccc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(OC)c(Br)c2)=N/O)cc1Br
InChIKey: TWLIBXMQEPMNIV-CZYCKNNWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 692.45, ALogP 4.29, HBA 10, HBD 4, PSA 141.84, QED 0.07
Compound (SMILES): O=C(NCCS)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: PCQQFHBCWBFDEF-NTEUORMPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 333.21, ALogP 1.57, HBA 5, HBD 4, PSA 81.92, QED 0.29
Compound (SMILES): COc1ccc(C/C(=N\O)C(=O)NCCS)cc1Br
InChIKey: HCBRWGHMXCSAFU-XNTDXEJSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 347.23, ALogP 1.88, HBA 5, HBD 3, PSA 70.92, QED 0.32
Compound (SMILES): CO/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCSC
InChIKey: OTNRKMPLSYGKDL-LFIBNONCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.26, ALogP 2.18, HBA 5, HBD 2, PSA 70.92, QED 0.44
Compound (SMILES): CO/N=C(\Cc1ccc(OC)c(Br)c1)C(=O)NCCSC
InChIKey: UQTHRYWGELYRQE-SFQUDFHCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.29, ALogP 2.48, HBA 5, HBD 1, PSA 59.92, QED 0.43
Compound (SMILES): CO/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/OC
InChIKey: OHPNDMZPFBTMSQ-CZYCKNNWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 692.45, ALogP 4.03, HBA 10, HBD 4, PSA 141.84, QED 0.1
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1
InChIKey: SEMJGGXZKVZFDU-KNVOCYPGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase K65R mutant by pre-steady state kinetics study
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 459.19, ALogP 0.5, HBA 11, HBD 5, PSA 229.44, QED 0.34
Compound (SMILES): OC(CCN1CC=C(Cc2ccccc2)CC1)c1cc2ccccc2s1
InChIKey: NBIWTPBSAFCSRX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in CHO cells after 10 mins by scintillation counting
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 363.53, ALogP 5.2, HBA 3, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): OC(CCN1CC=C(Cc2ccccc2)CC1)c1csc2ccccc12
InChIKey: QXCOEFGWAUGVTR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenaline uptake at human NET expressed in CHO cells after 10 mins by scintillation counting
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 363.53, ALogP 5.2, HBA 3, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): COc1ccc2cc(C(O)CCN3CC=C(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: JYIMWQCCVNSNJW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenaline uptake at human NET expressed in CHO cells after 10 mins by scintillation counting
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 421.97, ALogP 5.8, HBA 3, HBD 1, PSA 32.7, QED 0.49
Compound (SMILES): COc1ccc2cc(C(O)CCN3CCC(O)(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: ATXUZVSWVVGJPF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in CHO cells after 10 min by scintillation counting
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 439.98, ALogP 4.99, HBA 4, HBD 2, PSA 52.93, QED 0.54
Compound (SMILES): OC(CCN1CCC(O)(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JZHYJRPFUZJBQH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenaline uptake at human NET expressed in CHO cells after 10 mins by scintillation counting
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 394.34, ALogP 4.49, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): OC(CCN1CC=C(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NQXSFBZVBLPNCG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenaline uptake at human NET expressed in CHO cells after 10 mins by scintillation counting
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 376.33, ALogP 5.29, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc(Cl)c(Cl)c1)N1CC=C(Cc2ccccc2)CC1
InChIKey: BLVOPMLJPLEJNF-YCRPNKLZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in CHO cells after 10 min by scintillation counting
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 376.33, ALogP 5.29, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccccc2)cc1
InChIKey: PYOTXVJVEPUUQB-MSUUIHNZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 379.46, ALogP 5.5, HBA 3, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: YHIMFDYBXCAUHH-WJDWOHSUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 413.91, ALogP 6.15, HBA 3, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(Br)cc2)cc1
InChIKey: ODNZVHKLFZQYDP-WJDWOHSUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.36, ALogP 6.26, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: NIJMJFICBBEJPP-ATVHPVEESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 409.49, ALogP 5.51, HBA 4, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccccc2)cc1
InChIKey: RXVPAYBMKVXTLL-VKAVYKQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 395.46, ALogP 5.2, HBA 4, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: JACOBDRWVNCFMH-SXGWCWSVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 429.91, ALogP 5.85, HBA 4, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(Br)cc2)cc1
InChIKey: UOTQNIQDTLXQPM-SXGWCWSVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 474.36, ALogP 5.96, HBA 4, HBD 1, PSA 56.15, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1
InChIKey: QGIYEQYJTDMZOH-YVLHZVERSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.49, ALogP 5.21, HBA 5, HBD 1, PSA 65.38, QED 0.41
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1ccccc1
InChIKey: JJFRFUYHILJQTG-SSZFMOIBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 444.33, ALogP 5.95, HBA 3, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1ccc(Cl)cc1
InChIKey: ZIGQPBOOUNPPEC-NVNXTCNLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 478.78, ALogP 6.61, HBA 3, HBD 1, PSA 46.92, QED 0.33
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1ccc(Br)cc1
InChIKey: AYXWYTGYSBYOAW-NVNXTCNLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 523.23, ALogP 6.72, HBA 3, HBD 1, PSA 46.92, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: OULSIHHTRUOOAW-SXGWCWSVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 474.36, ALogP 5.96, HBA 4, HBD 1, PSA 56.15, QED 0.35
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIKey: CDZMZPXWDKACEV-SSZFMOIBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 410.43, ALogP 5.1, HBA 5, HBD 1, PSA 90.06, QED 0.27
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1
InChIKey: JPFUOUAOKMGVHE-NVNXTCNLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 444.88, ALogP 5.75, HBA 5, HBD 1, PSA 90.06, QED 0.23
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1
InChIKey: CIYSDEMOSWTVMK-NVNXTCNLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 489.33, ALogP 5.86, HBA 5, HBD 1, PSA 90.06, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LVQGYOAKAHMPNK-SXGWCWSVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 440.46, ALogP 5.11, HBA 6, HBD 1, PSA 99.29, QED 0.24
Compound (SMILES): CO/N=C(\Cc1ccc(OC)c(Br)c1)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(OC)c(Br)c1)=N/OC
InChIKey: PZTWTGQZMZZEOJ-RWRHWQIFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 720.51, ALogP 4.63, HBA 10, HBD 2, PSA 119.84, QED 0.11
Compound (SMILES): CO/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCS
InChIKey: KNVICGMBVBPNJG-XNTDXEJSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 347.23, ALogP 1.75, HBA 5, HBD 3, PSA 70.92, QED 0.42
Compound (SMILES): CO/N=C(\Cc1ccc(OC)c(Br)c1)C(=O)NCCS
InChIKey: KAHAQDFHCDFNOX-LFIBNONCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 361.26, ALogP 2.05, HBA 5, HBD 2, PSA 59.92, QED 0.44
Compound (SMILES): CSCCNC(=O)C(=O)Cc1ccc(O)c(Br)c1
InChIKey: CBSXKTFIGPNYND-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.22, ALogP 1.75, HBA 4, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)C(=O)NCCSC)cc1Br
InChIKey: IXJBPASLVGGINT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.25, ALogP 2.05, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): O=C(Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)C(=O)Cc1ccc(O)c(Br)c1
InChIKey: BVIWGDIUFBWXNR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 634.37, ALogP 3.16, HBA 8, HBD 4, PSA 132.8, QED 0.15
Compound (SMILES): COc1ccc(CC(=O)C(=O)NCCSSCCNC(=O)C(=O)Cc2ccc(OC)c(Br)c2)cc1Br
InChIKey: INQMRWJXKIZLLF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 662.42, ALogP 3.77, HBA 8, HBD 2, PSA 110.8, QED 0.17
Compound (SMILES): O=C(Cc1ccc(O)c(Br)c1)C(=O)NCCS
InChIKey: AKRRCAKQJHDFOU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.19, ALogP 1.31, HBA 4, HBD 3, PSA 66.4, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)C(=O)NCCS)cc1Br
InChIKey: LYEDWEWSTDGROR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.22, ALogP 1.62, HBA 4, HBD 2, PSA 55.4, QED 0.61
Compound (SMILES): CSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/N
InChIKey: NNUMTNFZUOHXCX-MHWRWJLKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.25, ALogP 1.49, HBA 5, HBD 3, PSA 87.71, QED 0.32
Compound (SMILES): COc1ccc(C/C(=N\N)C(=O)NCCSC)cc1Br
InChIKey: WBAQWHOEJSDUNI-GZTJUZNOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.28, ALogP 1.79, HBA 5, HBD 2, PSA 76.71, QED 0.34
Compound (SMILES): N/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/N
InChIKey: YSVHBZUCKZIXOW-YAGSLNJISA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 662.43, ALogP 2.65, HBA 10, HBD 6, PSA 175.42, QED 0.06
Compound (SMILES): COc1ccc(C/C(=N\N)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(OC)c(Br)c2)=N/N)cc1Br
InChIKey: FKSNJACQQDIITN-GKTLAHRSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 690.48, ALogP 3.26, HBA 10, HBD 4, PSA 153.42, QED 0.07
Compound (SMILES): N/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCS
InChIKey: AAIYXSVMDBVZTF-OQLLNIDSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.22, ALogP 1.06, HBA 5, HBD 4, PSA 87.71, QED 0.28
Compound (SMILES): COc1ccc(C/C(=N\N)C(=O)NCCS)cc1Br
InChIKey: JRRLYRIHLCRHDX-MHWRWJLKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 346.25, ALogP 1.36, HBA 5, HBD 3, PSA 76.71, QED 0.32
Compound (SMILES): C=C(Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)C(=C)Cc1ccc(O)c(Br)c1
InChIKey: LEXQRXBHJSANAY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 630.42, ALogP 5.13, HBA 6, HBD 4, PSA 98.66, QED 0.14
Compound (SMILES): C=C(Cc1ccc(O)c(Br)c1)C(=O)NCCS
InChIKey: MIWVNZCHQYZYHR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 316.22, ALogP 2.3, HBA 3, HBD 3, PSA 49.33, QED 0.58
Compound (SMILES): O=C(CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: OFVVEEGKXCCFDK-OQLLNIDSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 360.16, ALogP 0.54, HBA 6, HBD 5, PSA 131.25, QED 0.22
Compound (SMILES): O=C(CCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: BGUDCWHWRPWMRI-MHWRWJLKSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.19, ALogP 0.93, HBA 6, HBD 5, PSA 131.25, QED 0.16
Compound (SMILES): Cl.O=C(O)CCP(CCC(=O)O)CCC(=O)O
InChIKey: PBVAJRFEEOIAGW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 250.19, ALogP 0.89, HBA 3, HBD 3, PSA 111.9, QED 0.52
Compound (SMILES): O=C(NCCS)/C(Cc1ccccc1)=N/O
InChIKey: NAWJHEYTCAIPAM-JLHYYAGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 238.31, ALogP 1.11, HBA 4, HBD 3, PSA 61.69, QED 0.31
Compound (SMILES): O=C(NCCS)/C(Cc1ccc(O)cc1)=N/O
InChIKey: MDTFVABOGIOJNL-JLHYYAGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 254.31, ALogP 0.81, HBA 5, HBD 4, PSA 81.92, QED 0.27