lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(NCCC2CCN(Cc3ccccc3)CC2)nc(NCCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIKey: NGQBESRBBIDATI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of purified human erythrocyte AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 637.88, ALogP 7.92, HBA 7, HBD 2, PSA 91.01, QED 0.15
Compound (SMILES): N#Cc1cc(C#N)c(NC2CCN(Cc3ccccc3)CC2)nc1NC1CCN(Cc2ccccc2)CC1
InChIKey: OXQRMHHRDWXOPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of purified human erythrocyte AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 505.67, ALogP 4.98, HBA 7, HBD 2, PSA 91.01, QED 0.45
Compound (SMILES): O=C(CCc1cccc(F)c1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: CMYIYDBMFYWLTB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 427.5, ALogP 3.2, HBA 5, HBD 1, PSA 75.29, QED 0.63
Compound (SMILES): O=C(CCc1ccc(F)cc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: WMOFKDNPUXQKFI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 427.5, ALogP 3.2, HBA 5, HBD 1, PSA 75.29, QED 0.63
Compound (SMILES): O=C(CCc1ccccc1O)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: WGLKXYJVBRQOLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 425.51, ALogP 2.77, HBA 6, HBD 2, PSA 95.52, QED 0.61
Compound (SMILES): O=C(CCc1cccc(O)c1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: AHJJFIGHBOPXKV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 425.51, ALogP 2.77, HBA 6, HBD 2, PSA 95.52, QED 0.61
Compound (SMILES): O=C(CCc1ccc(O)cc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: JDGFZEMTYNYUDO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.51, ALogP 2.77, HBA 6, HBD 2, PSA 95.52, QED 0.61
Compound (SMILES): COc1cc(Cl)c(C#N)cc1C(=O)NCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: LTVIGJUDBNCHPV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 443.91, ALogP 3.68, HBA 5, HBD 1, PSA 82.43, QED 0.66
Compound (SMILES): O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)NCc1nc2c(c(=O)[nH]1)COCC2
InChIKey: IAGKBCUKKSAKTF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 428.46, ALogP 1.19, HBA 6, HBD 2, PSA 104.39, QED 0.67
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2cccs2)CC1
InChIKey: SUKHPNUTRMBUST-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 524.62, ALogP 3.17, HBA 7, HBD 1, PSA 95.6, QED 0.46
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccccc2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1
InChIKey: JDRRUNIVJVAXBH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.59, ALogP 3.11, HBA 6, HBD 1, PSA 95.6, QED 0.46
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccccn2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1
InChIKey: NTQHXNALUQPZJR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 519.58, ALogP 2.5, HBA 7, HBD 1, PSA 108.49, QED 0.46
Compound (SMILES): CC(C)CN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: GXCGSCMUTWIBEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 484.57, ALogP 2.56, HBA 6, HBD 1, PSA 95.6, QED 0.58
Compound (SMILES): CCCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: CCVBOAMGJQRBBT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.55, ALogP 2.32, HBA 6, HBD 1, PSA 95.6, QED 0.6
Compound (SMILES): CCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: TWJFMOWGAAKBEI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 456.52, ALogP 1.93, HBA 6, HBD 1, PSA 95.6, QED 0.64
Compound (SMILES): CN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: ZWIJUUMFHSAWDX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 442.49, ALogP 1.53, HBA 6, HBD 1, PSA 95.6, QED 0.68
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)CC2CC2)CC1
InChIKey: ZBJVKCDYVCVOIF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 482.56, ALogP 2.32, HBA 6, HBD 1, PSA 95.6, QED 0.58
Compound (SMILES): COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1
InChIKey: DYGBNAYFDZEYBA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 494.59, ALogP 2.18, HBA 7, HBD 1, PSA 104.83, QED 0.53
Compound (SMILES): O=c1[nH]c(-c2ccc(OC(F)(F)F)cc2)nc2c1COCC2
InChIKey: BFFYBLQYHDJUMJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 312.25, ALogP 2.41, HBA 4, HBD 1, PSA 64.21, QED 0.92
Compound (SMILES): COC(=O)c1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1
InChIKey: QTIVINSEXFKCBA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 286.29, ALogP 1.3, HBA 5, HBD 1, PSA 81.28, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1
InChIKey: OJRLUQCPXMEYOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 306.34, ALogP 0.91, HBA 5, HBD 1, PSA 89.12, QED 0.89
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1
InChIKey: BEEDMTGTJPMPBN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 286.33, ALogP 1.74, HBA 4, HBD 2, PSA 75.21, QED 0.88
Compound (SMILES): O=C(CCc1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1
InChIKey: SKYFUELJMZKOQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 403.51, ALogP 4.15, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): O=C(CCc1ccccc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: LGGOCAASJDCIAZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 409.51, ALogP 3.07, HBA 5, HBD 1, PSA 75.29, QED 0.65
Compound (SMILES): CCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CCc1ccccc1
InChIKey: WEFMFNDPSRZTQZ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.41, ALogP 1.82, HBA 4, HBD 1, PSA 75.29, QED 0.87
Compound (SMILES): O=C(CCc1ccccc1)NCc1nc2c(c(=O)[nH]1)COCC2
InChIKey: AKWNEGUKMSUYPH-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.36, ALogP 1.09, HBA 4, HBD 2, PSA 84.08, QED 0.87
Compound (SMILES): O=c1[nH]c(CNCc2cccs2)nc2c1COCC2
InChIKey: OCWZKGMPXYUVNX-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.35, ALogP 1.19, HBA 5, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): O=C(CCc1ccccc1)N(Cc1ccsc1)Cc1nc2c(c(=O)[nH]1)COCC2
InChIKey: PAYUOEWQFXYUAQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 409.51, ALogP 3.07, HBA 5, HBD 1, PSA 75.29, QED 0.65
Compound (SMILES): O=C(CCc1ccncc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: PDQOVVDBQCANCP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 410.5, ALogP 2.46, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): O=C(CCc1cccnc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: WEHBTALITPPXOG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.5, ALogP 2.46, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): O=C(CCc1ccccc1F)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: HVPUASJORDGFQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.5, ALogP 3.2, HBA 5, HBD 1, PSA 75.29, QED 0.63
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
InChIKey: BIHPYGVYKSQDLA-OFVILXPXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of free thrombin (unknown origin) using S2238 as substrate
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 533.65, ALogP 2.51, HBA 6, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCO5)c2)cc1
InChIKey: LHPLWSQPNALMBZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 341.37, ALogP 4.77, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCO5)c2)cc1
InChIKey: SAKCKGACQQZAFQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 355.4, ALogP 4.81, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCCO5)c2)cc1
InChIKey: NIMPKNBPEACPAH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 369.42, ALogP 5.2, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): COc1ccc2cc[nH]c2c1OCCNC[C@H]1COc2ccccc2O1
InChIKey: UOWWWPYFAPQMPE-HNNXBMFYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at alpha-1B adrenoreceptor in Sprague-Dawley rat spleen assessed as inhibition of phenylephrine-induced tissue contraction after 30 mins by Schild plot analysis
Measurement: Kd = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 354.41, ALogP 2.98, HBA 5, HBD 2, PSA 64.74, QED 0.64
Compound (SMILES): COc1ccc2cc[nH]c2c1OCCNC[C@@H]1COc2ccccc2O1
InChIKey: UOWWWPYFAPQMPE-OAHLLOKOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha-1D adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 354.41, ALogP 2.98, HBA 5, HBD 2, PSA 64.74, QED 0.64
Compound (SMILES): COc1ccc2ccoc2c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: HLAXELILYCMGLF-RSAXXLAASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at alpha-1B adrenoreceptor in Sprague-Dawley rat spleen assessed as inhibition of phenylephrine-induced tissue contraction after 30 mins by Schild plot analysis
Measurement: Kd = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 355.39, ALogP 3.25, HBA 6, HBD 1, PSA 62.09, QED 0.66
Compound (SMILES): COc1ccc2ccoc2c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: HLAXELILYCMGLF-XFULWGLBSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha-1D adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 355.39, ALogP 3.25, HBA 6, HBD 1, PSA 62.09, QED 0.66
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)OCC2.Cl
InChIKey: RYWXHEQNEXECJD-RSAXXLAASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at alpha-1B adrenoreceptor in Sprague-Dawley rat spleen assessed as inhibition of phenylephrine-induced tissue contraction after 30 mins by Schild plot analysis
Measurement: Kd = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 357.41, ALogP 2.44, HBA 6, HBD 1, PSA 58.18, QED 0.77
Compound (SMILES): COc1ccc2c(c1OCCNC[C@@H]1COc3ccccc3O1)OCC2.Cl
InChIKey: RYWXHEQNEXECJD-XFULWGLBSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha-1D adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 357.41, ALogP 2.44, HBA 6, HBD 1, PSA 58.18, QED 0.77
Compound (SMILES): CC(C)C(CCCCc1ccccc1)OC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: AQONVGWZCJECDU-DRXWIORDSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.43, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): CC(CCCCc1ccccc1)OC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: KGYJJKDSVCTGHM-RGPPAHDHSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 305.37, ALogP 2.83, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): CCCCCCC[C@H](C)OC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: ROFODRYNJKSNQS-SDDRHHMPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 271.36, ALogP 2.78, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(-c2ccccc2)cc1
InChIKey: MFQATLPMLVIJGV-BLLLJJGKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 311.34, ALogP 2.89, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): C[C@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1
InChIKey: PTVDTLVLQXSSEC-TZMCWYRMSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Enzymatic Assay: Lysosomal NAAA protein preparation were obtained by homogenizing male Sprague-Dawley rat lungs (Charles River) in 20 mM Tris-HCl buffer pH 7.4 containing 0.32M sucrose. Samples were centrifuged at 800×g for 15 minutes at 4° C. Supernatants were then centrifuged at 12,000 g for 30 minutes at 4° C. Pellets were then resuspended in PBS pH 7.4 and subjected to a freeze/thaw cycle at −80° C. The suspension was finally centrifuged at 105,000×g for 1 hour at 4° C. The supernatant was then used in the enzymatic assay.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 291.35, ALogP 2.44, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCc1ccccc1
InChIKey: XVBTUXCSJHRZJS-CMPLNLGQSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 263.29, ALogP 1.66, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): CCCCCOC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: HZDBYMSLJOAPIN-JGVFFNPUSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 215.25, ALogP 1.22, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): CCCCCCCOC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: XCISPNHJRAVKNV-VHSXEESVSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 243.3, ALogP 2, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCOCc1ccccc1
InChIKey: ONWSVHQOPFINPU-WCQYABFASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 293.32, ALogP 1.63, HBA 5, HBD 1, PSA 73.86, QED 0.61
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCOCCc1ccccc1
InChIKey: RDNIYLLJMPKPHB-WCQYABFASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 293.32, ALogP 1.29, HBA 5, HBD 1, PSA 73.86, QED 0.61
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCC1CCCCC1
InChIKey: YPQGDZVBLUCGIC-GXTWGEPZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 297.39, ALogP 3.17, HBA 4, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1SCCC2
InChIKey: BTCPLJSFXYRLAO-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 312.32, ALogP 3.49, HBA 3, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): O=C1NC(c2ccc(C(F)(F)F)cc2)=NC2CSCC12
InChIKey: IMGVRRFHXDRFEY-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.31, ALogP 2.31, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCCC2
InChIKey: RLEBLHKNUCJVNF-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.28, ALogP 3.33, HBA 2, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIKey: LSKQRMBPLLMJRR-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 290.24, ALogP 3.61, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1COCC2
InChIKey: HHLLHTOFIMTHMI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 296.25, ALogP 2.53, HBA 3, HBD 1, PSA 54.98, QED 0.88
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCOC2
InChIKey: GECCSCOUJAXBHM-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 296.25, ALogP 2.53, HBA 3, HBD 1, PSA 54.98, QED 0.88
Compound (SMILES): O=c1[nH]c(-c2ccsc2)nc2c1COCC2
InChIKey: JMNCMMPOYKIPRL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 234.28, ALogP 1.57, HBA 4, HBD 1, PSA 54.98, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1
InChIKey: QLUTUFYUCQMKNH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 242.28, ALogP 1.82, HBA 3, HBD 1, PSA 54.98, QED 0.83
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1COCC2
InChIKey: VGZPFGHBDGGHSF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 262.7, ALogP 2.16, HBA 3, HBD 1, PSA 54.98, QED 0.86
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2c1COCC2
InChIKey: UZOFSKPOEDQIPB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 307.15, ALogP 2.27, HBA 3, HBD 1, PSA 54.98, QED 0.88
Compound (SMILES): CN(C)c1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1
InChIKey: ODEPXKKHOIPXKH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 271.32, ALogP 1.58, HBA 4, HBD 1, PSA 58.22, QED 0.9
Compound (SMILES): COc1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1
InChIKey: IFAKDKVQOWFNSI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 258.28, ALogP 1.52, HBA 4, HBD 1, PSA 64.21, QED 0.89
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1
InChIKey: XXPXDRGISDTQAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 668.77, ALogP 6.38, HBA 8, HBD 2, PSA 169.78, QED 0.23
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1
InChIKey: MJRBIOBGLNVVED-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 668.77, ALogP 6.38, HBA 8, HBD 2, PSA 169.78, QED 0.23
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1
InChIKey: VMJCHDSHNPFCBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 641.77, ALogP 6.62, HBA 6, HBD 2, PSA 126.64, QED 0.32
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1
InChIKey: BDKLOIITDMWYEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 658.22, ALogP 7.13, HBA 6, HBD 2, PSA 126.64, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Br)cc1
InChIKey: IDSZTVJHMVBJRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 702.67, ALogP 7.24, HBA 6, HBD 2, PSA 126.64, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1
InChIKey: DPDQYVAPNDCVNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 639.77, ALogP 6.18, HBA 7, HBD 3, PSA 146.87, QED 0.3
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: QTCXQOIOSYKOHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 653.8, ALogP 6.49, HBA 7, HBD 2, PSA 135.87, QED 0.31
Compound (SMILES): CN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: IIFHTVVJFGXJLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 666.84, ALogP 6.54, HBA 7, HBD 2, PSA 129.88, QED 0.31
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: MDOLQJGTROCQMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 637.8, ALogP 6.78, HBA 6, HBD 2, PSA 126.64, QED 0.32
Compound (SMILES): CCc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: XXKOICWCWQEFQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 651.83, ALogP 7.04, HBA 6, HBD 2, PSA 126.64, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1Cl
InChIKey: VASKUPQSVOFWRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 692.67, ALogP 7.78, HBA 6, HBD 2, PSA 126.64, QED 0.28
Compound (SMILES): COc1cccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)c1O
InChIKey: PPAXMARUZLKREI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 669.8, ALogP 6.19, HBA 8, HBD 3, PSA 156.1, QED 0.28
Compound (SMILES): N#Cc1ccc(C2C3=C(CCCC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CCC3)cc1
InChIKey: DVBNCGXMQBQXEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 592.68, ALogP 5.08, HBA 7, HBD 2, PSA 150.43, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(N3C4=C(C(=O)CCC4)C(c4ccc(Cl)cc4Cl)C4=C3CCCC4=O)cc2)cc1
InChIKey: SIDMMHPAHVMHTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 636.56, ALogP 6.51, HBA 6, HBD 2, PSA 126.64, QED 0.33
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: OIRCLNPWMSOVAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1169.44
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)c1
InChIKey: XGLOKDGUVCNLTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1169.44
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1
InChIKey: XVIZEBJJFLKEAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 623.78, ALogP 6.48, HBA 6, HBD 2, PSA 126.64, QED 0.34
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(C#N)cc1
InChIKey: ZSAMULDXGYPJNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 648.79, ALogP 6.35, HBA 7, HBD 2, PSA 150.43, QED 0.33
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(C#N)c1
InChIKey: VWJGOOBPWOVVQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 648.79, ALogP 6.35, HBA 7, HBD 2, PSA 150.43, QED 0.33
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1
InChIKey: VWTRBKIMTDCGDL-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008 cells assessed as calcein-AM accumulation preincubated for 30 mins before calcein-AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 9860 nM (pChEMBL 5.010000228881836)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1OC
InChIKey: QDZQDIUUJDAORK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008 cells assessed as calcein-AM accumulation preincubated for 30 mins before calcein-AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 332.36, ALogP 4.63, HBA 4, HBD 0, PSA 48.67, QED 0.51
Compound (SMILES): COc1cc(-c2cc(=O)c3ccc4ccccc4c3o2)ccc1F
InChIKey: MJMOCVLIXYIPTG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 320.32, ALogP 4.76, HBA 3, HBD 0, PSA 39.44, QED 0.5
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2c1ccc1ccccc12
InChIKey: NXKPKOFDBHWAGX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): COc1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2O)cc1
InChIKey: TUWQHMLBARIQFR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.33, ALogP 4.33, HBA 4, HBD 1, PSA 59.67, QED 0.56
Compound (SMILES): COc1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2O)cc1OC
InChIKey: QKKFAWYMSIFENP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.35, ALogP 4.34, HBA 5, HBD 1, PSA 68.9, QED 0.56
Compound (SMILES): COc1cc(-c2oc3c(ccc4ccccc43)c(=O)c2O)ccc1F
InChIKey: FMJOJTPFLNJFIL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 336.32, ALogP 4.47, HBA 4, HBD 1, PSA 59.67, QED 0.55
Compound (SMILES): COc1c(-c2ccccc2)oc2c(ccc3ccccc32)c1=O
InChIKey: DBBYOIZXTLKDGQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2OC)cc1
InChIKey: UWRXWXCFKUNBPS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 332.36, ALogP 4.63, HBA 4, HBD 0, PSA 48.67, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2OC)cc1OC
InChIKey: JNZVLQLHSXVIDH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008 cells assessed as calcein-AM accumulation preincubated for 30 mins before calcein-AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 362.38, ALogP 4.64, HBA 5, HBD 0, PSA 57.9, QED 0.5
Compound (SMILES): COc1cc(-c2oc3c(ccc4ccccc43)c(=O)c2OC)ccc1F
InChIKey: PHPVWPUHZNWUOC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 350.35, ALogP 4.77, HBA 4, HBD 0, PSA 48.67, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1
InChIKey: LNVFIVSNGPLFPU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1OC
InChIKey: HZACSJPHOPKIHC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 332.36, ALogP 4.63, HBA 4, HBD 0, PSA 48.67, QED 0.51
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2ccc3ccccc3c12
InChIKey: TZHXWYOGUNJXMS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): COc1ccc(-c2oc3ccc4ccccc4c3c(=O)c2O)cc1
InChIKey: XQVRNLFONCWQSK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 318.33, ALogP 4.33, HBA 4, HBD 1, PSA 59.67, QED 0.56
Compound (SMILES): COc1ccc(-c2oc3ccc4ccccc4c3c(=O)c2O)cc1OC
InChIKey: ISMDXLAGCDUAEU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 348.35, ALogP 4.34, HBA 5, HBD 1, PSA 68.9, QED 0.56
Compound (SMILES): COc1c(-c2ccccc2)oc2ccc3ccccc3c2c1=O
InChIKey: PPTRAGGJWOFFFH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3ccc4ccccc4c3c(=O)c2OC)cc1
InChIKey: RCISARBEZYGOIW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 332.36, ALogP 4.63, HBA 4, HBD 0, PSA 48.67, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3ccc4ccccc4c3c(=O)c2OC)cc1OC
InChIKey: KVQSMEDXRLSCNZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 362.38, ALogP 4.64, HBA 5, HBD 0, PSA 57.9, QED 0.5
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1
InChIKey: AFIUIJXKXMMNCK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1OC
InChIKey: BSKMLHOVEORMSF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.74