lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCCCCCCC1CO1
InChIKey: HERMWEDKDQDOTD-XJDOXCRVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 492.64, ALogP 3.54, HBA 6, HBD 0, PSA 96.52, QED 0.22
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C2CO2)cc1
InChIKey: AEVFCJHPCHDXDJ-PBVYKCSPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 456.52, ALogP 2.29, HBA 6, HBD 0, PSA 96.52, QED 0.47
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C(F)CO)cc1
InChIKey: DPNDRYUDIJORHR-DIMJTDRSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 476.53, ALogP 2.22, HBA 6, HBD 1, PSA 104.22, QED 0.59
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCC2CO2)cc1
InChIKey: ULPLTJMGFAFYSR-KKFHFHRHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 486.55, ALogP 1.99, HBA 7, HBD 0, PSA 105.75, QED 0.39
Compound (SMILES): Cc1c(CNC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XZEWWPFRVAGHEH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 408.76, ALogP 6.31, HBA 3, HBD 1, PSA 29.85, QED 0.54
Compound (SMILES): Cc1c(CNCC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MVWYUUKPLKLTOE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.79, ALogP 6.55, HBA 3, HBD 1, PSA 29.85, QED 0.49
Compound (SMILES): Cc1c(CNC2CCCC2)nn(-c2ncccc2Cl)c1-c1ccc(C(F)(F)F)nc1
InChIKey: KFCRNTJMDMAOQP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 435.88, ALogP 5.34, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): Cc1cncc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2Cl)c1
InChIKey: ATNVLHUUAGRLAR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.91, ALogP 4.63, HBA 5, HBD 1, PSA 55.63, QED 0.7
Compound (SMILES): Cc1ccc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2C)cn1
InChIKey: OLTUYRLEZMSAON-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 361.49, ALogP 4.29, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Cc1ccc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2C(F)(F)F)cn1
InChIKey: CVQYZFUNNHTNRA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 415.46, ALogP 5, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Cc1ccc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2S(C)(=O)=O)cn1
InChIKey: HQAXGQLPZGWPGI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 425.56, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.65
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1OC
InChIKey: JWTNYYVEXFBGQI-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 384.44, ALogP 5.17, HBA 5, HBD 2, PSA 82.96, QED 0.5
Compound (SMILES): CCc1c(Nc2c(C#N)cncc2-c2ccc(OC)c(OC)c2)ccc2[nH]ccc12
InChIKey: UHVOJNPWRWKQSP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.47, ALogP 5.42, HBA 5, HBD 2, PSA 82.96, QED 0.45
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2cc(C)c3[nH]ccc3c2)cc1OC
InChIKey: IZWBUZBLTONUFH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.44, ALogP 5.17, HBA 5, HBD 2, PSA 82.96, QED 0.5
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2cc3cc[nH]c3cc2C)cc1OC
InChIKey: ZEGIXAPFKAAIOT-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 384.44, ALogP 5.17, HBA 5, HBD 2, PSA 82.96, QED 0.5
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCNCCN(C)C)cc2)ccc2[nH]ccc12
InChIKey: ZRTHIYZKVPIBMW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 454.58, ALogP 4.68, HBA 6, HBD 3, PSA 89, QED 0.3
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: REVNTLJVVFYWNE-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 480.62, ALogP 5.17, HBA 6, HBD 2, PSA 80.21, QED 0.34
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc34)cc2)CC1
InChIKey: ZPKBYERIJJCKAI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.56, ALogP 4.47, HBA 6, HBD 2, PSA 80.21, QED 0.43
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3)cc2)CC1
InChIKey: VYIMDEHSEMUAKI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 452.56, ALogP 4.47, HBA 6, HBD 2, PSA 80.21, QED 0.43
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cc(Cl)cc(Cl)c3)c2)c2ncn(CCCO)c2n1
InChIKey: BABOXQWWOWUXJX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.33, ALogP 4.67, HBA 7, HBD 2, PSA 99.65, QED 0.42
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccc(Cl)c(Cl)c3)c2)c2ncn(CCCO)c2n1
InChIKey: XDKICXYZMQHSCW-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.33, ALogP 4.67, HBA 7, HBD 2, PSA 99.65, QED 0.42
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)[C@H]4CCCN4Cc4cccc(Cl)c4)ccc3CC[C@H]2O)cc1
InChIKey: BFJDEOSAKWNDTO-MPFGFTFXSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 568.14, ALogP 4.83, HBA 5, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)[C@H]4CCCN4Cc4cccc(OC(F)(F)F)c4)ccc3CC[C@H]2O)cc1
InChIKey: MODGNMAMHCPEIG-MPFGFTFXSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 617.69, ALogP 5.08, HBA 6, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)[C@H]4CCCN4Cc4cccc(OC)c4)ccc3CC[C@H]2O)cc1
InChIKey: MUSFDFRZYSUXEO-IDZRBWSNSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 563.72, ALogP 4.19, HBA 6, HBD 3, PSA 107.97, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F
InChIKey: RXQASHLVXHNCAN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.41, ALogP 4.48, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C=C/C(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc21
InChIKey: MEJMMCIITPXTRL-DHZHZOJOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 458.6, ALogP 4.88, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(CCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc21
InChIKey: KXDUTUNDKSYHNP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 460.62, ALogP 4.8, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2c(c1)CCO2
InChIKey: HXEYFRJUXUQURK-SOFGYWHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.54, ALogP 3.76, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CN(CCCC1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccc(F)c(F)c1)n1cccn1
InChIKey: ZDWRWVXWVHMQNH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 479.57, ALogP 5.61, HBA 4, HBD 0, PSA 47.36, QED 0.44
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccc(F)c(F)c1)n1ccnn1
InChIKey: SYXYFNLGUUQTIU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 481.55, ALogP 3.52, HBA 6, HBD 0, PSA 63.49, QED 0.52
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccc(F)c(F)c1)n1cncn1
InChIKey: XXEDWUDQENPOIM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 481.55, ALogP 3.52, HBA 6, HBD 0, PSA 63.49, QED 0.52
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccc(F)c(F)c1)n1cnnn1
InChIKey: KWXOIRHBFJEXMD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 482.54, ALogP 2.91, HBA 7, HBD 0, PSA 76.38, QED 0.52
Compound (SMILES): CC(C)c1onc(COc2cc(Cl)ccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: HDFHVAMJJAEJFK-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 572.87, ALogP 8.78, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(C)c1onc(COc2ccc(Cl)c(Cl)c2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: PJLXHCLLQIUBGP-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 coactivator peptide recruitment by cell free FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.87, ALogP 8.78, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(C)c1onc(COc2cc(Cl)cc(Cl)c2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: CIXHUVHQDORPDN-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 coactivator peptide recruitment by cell free FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.87, ALogP 8.78, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIKey: DJIOCMRPQBSLOC-HDJSIYSDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 377.37, ALogP 3.53, HBA 6, HBD 2, PSA 75.34, QED 0.73
Compound (SMILES): CN(c1ccc2nnc(-c3cccc(C(F)(F)F)c3)n2n1)C1CCCCC1
InChIKey: NWBJDVLBBYJTPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 375.4, ALogP 4.58, HBA 5, HBD 0, PSA 46.32, QED 0.67
Compound (SMILES): CN1CCC(N(C)c2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIKey: FLOQWWLPIRCNAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 390.41, ALogP 3.34, HBA 6, HBD 0, PSA 49.56, QED 0.69
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: VCBYDBJSZPKARR-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of PLC-induced [3H]inositol phosphate production after 30 mins by scintillation counting
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 322.21, ALogP -2.28, HBA 7, HBD 5, PSA 162.08, QED 0.39
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)C4CCOCC4)CC3)s2)cc1
InChIKey: VHHYCDSHISCLLA-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 536.67, ALogP 3.21, HBA 7, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)s2)cc1
InChIKey: DMIORTQLUPECMV-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 564.71, ALogP 3.56, HBA 7, HBD 2, PSA 130.08, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)c4ccccc4)CC3)s2)cc1
InChIKey: SNWCXQPNOQQJPW-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 550.68, ALogP 3.26, HBA 7, HBD 2, PSA 130.08, QED 0.42
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)c4ccccc4)CC3)s2)cc1
InChIKey: WSJXJUJAODDAGQ-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 564.71, ALogP 3.65, HBA 7, HBD 2, PSA 130.08, QED 0.38
Compound (SMILES): Cc1cccc2nc(N3CCN(CC(=O)NO)CC3)c3cccn3c12
InChIKey: ARXTZNGJWWBBMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 339.4, ALogP 1.42, HBA 6, HBD 2, PSA 73.11, QED 0.56
Compound (SMILES): Cc1cccc2nc(N3CCN(C(C(=O)O)c4ccccc4)CC3)c3cccn3c12
InChIKey: BAZZAIKMNMNZJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 400.48, ALogP 3.74, HBA 5, HBD 1, PSA 61.08, QED 0.57
Compound (SMILES): Cc1cccc2nc(N3CCN(C(CO)c4ccccc4)CC3)c3cccn3c12
InChIKey: RBWCGRRFKTVLKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.5, ALogP 3.65, HBA 5, HBD 1, PSA 44.01, QED 0.58
Compound (SMILES): N/C(CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)=N\O
InChIKey: OHKKNUFVKFSRIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 342.38, ALogP 1.49, HBA 6, HBD 2, PSA 82.39, QED 0.33
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(Cc3nnc[nH]3)CC1)c1cccn12
InChIKey: XONPZWREUKIQIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 351.39, ALogP 2.07, HBA 6, HBD 1, PSA 65.35, QED 0.61
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)cc4F)cn3)cc2C1
InChIKey: JZUCDZGRVQKIAJ-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 538.54, ALogP 4.39, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)c(F)c4)cn3)cc2C1
InChIKey: PPHJBMJSEUMYSD-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 538.54, ALogP 4.39, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(Cl)cc4)cn3)cc2C1
InChIKey: LJZBSNCXOJLKNY-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 537.01, ALogP 4.77, HBA 4, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): O=c1[nH]c2ccc(F)cc2cc1O
InChIKey: XMEDGBPWEVERPL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 179.15, ALogP 1.37, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): O=c1[nH]c2cccc(F)c2cc1O
InChIKey: VKCGMOFYQAEVCP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 179.15, ALogP 1.37, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): O=c1[nH]c2c(Cl)cccc2cc1O
InChIKey: VGEABQRORWAAST-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 195.6, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2cc1O
InChIKey: ULWQHHHSTMVRFZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 195.6, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2cc1O
InChIKey: PVOGDSMDLVGPKP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 195.6, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=c1[nH]c2cccc(Cl)c2cc1O
InChIKey: ZSDKFSDQDDGDRA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 195.6, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): Cc1cccc2cc(O)c(=O)[nH]c12
InChIKey: CZSLHINQRSDCPZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 175.19, ALogP 1.54, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): Cc1ccc2cc(O)c(=O)[nH]c2c1
InChIKey: BAUHXXRSZJRUOO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 175.19, ALogP 1.54, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): Cc1ccc2[nH]c(=O)c(O)cc2c1
InChIKey: HHBIREFHPDVOQC-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 175.19, ALogP 1.54, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): Cc1cccc2[nH]c(=O)c(O)cc12
InChIKey: NRNHMRFPCJTZAW-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 175.19, ALogP 1.54, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: LVFZKDWFNZONNO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.25, ALogP 4.21, HBA 4, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): Cc1ccccc1CN1C(=O)C(=O)c2cc(OC(F)(F)F)ccc21
InChIKey: BLFLCAHRUVIFSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.28, ALogP 3.62, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2F)c2ccc(OC(F)(F)F)cc21
InChIKey: MMWSXSYLWVHUFH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.14, ALogP 4.22, HBA 3, HBD 0, PSA 46.61, QED 0.55
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21
InChIKey: DELLOEULSHGYCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 316.15, ALogP 3.18, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): C[C@@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-GFCCVEGCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): CCN1CCN(c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl)[C@H](C)C1
InChIKey: NDISOCGETLUCIC-GFCCVEGCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 366.96, ALogP 4.64, HBA 4, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CC(C)(C)c1cc2c(c(CCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)c1)OCC2
InChIKey: KKWWWMAVXUWRKR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.56, ALogP 3.68, HBA 4, HBD 2, PSA 84.5, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2c(c1)CCCO2
InChIKey: VNWYSBBCZHIUIE-CSKARUKUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 460.57, ALogP 4.15, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): CC(C)(C)c1cc2c(c(CCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)c1)OCCC2
InChIKey: WPIHEAQXRVNDBF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 462.59, ALogP 4.07, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): CC1(C)Cc2cc(/C=C/C(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc2O1
InChIKey: SYZFZFIIUVMSKH-RMKNXTFCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 418.49, ALogP 3.24, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccc(F)c(F)c1)N1CCCC1
InChIKey: QWGGGPZPGZEDSN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.6, ALogP 4.47, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccc(F)c(F)c1)N1CCCC1=O
InChIKey: XFNDMVROQNGSOY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 497.59, ALogP 4, HBA 4, HBD 0, PSA 53.09, QED 0.58
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1cc(F)ncc12)C(=O)C(c1ccc(F)c(F)c1)n1cccn1
InChIKey: AIRCJEQVEFTOIQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 499.54, ALogP 3.65, HBA 6, HBD 0, PSA 63.49, QED 0.46
Compound (SMILES): CC(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIKey: VFGYFLXLYLUGDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.36, ALogP 4.82, HBA 2, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): CC(C)NC(=O)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIKey: JPCKKOFQIAJKMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.81, ALogP 4.93, HBA 2, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): Cc1ccccc1C(c1ccc(Cl)cc1)N1CCN(C(=O)NC(C)C)CC1
InChIKey: SMAJIXOOJCUMFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 385.94, ALogP 4.47, HBA 2, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CC(C)c1onc(COc2c(Cl)cc(F)cc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: OLXIKSCPGNDGSA-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 coactivator peptide recruitment by cell free FRET assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 590.86, ALogP 8.92, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(C)c1onc(COc2c(F)cc(F)cc2F)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: DLJAMJCELUPGHQ-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 557.95, ALogP 7.9, HBA 5, HBD 1, PSA 81.79, QED 0.2
Compound (SMILES): CC(C)c1onc(COc2c(Cl)cc(Cl)cc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: CEWFKCPXHRZOEO-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 607.32, ALogP 9.44, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)CC(C)C)CC3)s2)cc1
InChIKey: BMHIZVXENVBSST-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 544.72, ALogP 3.24, HBA 7, HBD 2, PSA 130.08, QED 0.44
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)s2)cc1
InChIKey: XXUQGCVNBYAYPI-RUZDIDTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 578.73, ALogP 3.79, HBA 7, HBD 2, PSA 130.08, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
InChIKey: ZFNCDKWMDQLULI-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.72, ALogP 3.39, HBA 7, HBD 2, PSA 130.08, QED 0.42
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)C(C)C)CC3)s2)cc1
InChIKey: YOPWUPWVOZRKMX-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 530.69, ALogP 3, HBA 7, HBD 2, PSA 130.08, QED 0.48
Compound (SMILES): CCCS(=O)(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
InChIKey: OPQNDFWCTZLCMD-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 530.69, ALogP 3, HBA 7, HBD 2, PSA 130.08, QED 0.46
Compound (SMILES): CS(=O)(=O)NC(=O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIKey: MNJSUFNFALWRNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 405.46, ALogP 0.82, HBA 7, HBD 1, PSA 87.02, QED 0.69
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(Cc3nnn[nH]3)CC1)c1cccn12
InChIKey: LQUXBKWFRHQNFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 352.38, ALogP 1.46, HBA 7, HBD 1, PSA 78.24, QED 0.6
Compound (SMILES): O=c1[nH]nc(CN2CCN(c3nc4cc(F)ccc4n4cccc34)CC2)[nH]1
InChIKey: WPCNEALSHHOJPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 367.39, ALogP 1.36, HBA 6, HBD 2, PSA 85.32, QED 0.57
Compound (SMILES): O=c1[nH]nc(CN2CCN(c3nc4cc(F)ccc4n4cccc34)CC2)o1
InChIKey: NHECXIKSXNVVSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 368.37, ALogP 1.63, HBA 7, HBD 1, PSA 82.67, QED 0.59
Compound (SMILES): N[C@@H](CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)C(=O)O
InChIKey: CTKOQDQPYZTIFY-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 357.39, ALogP 1.16, HBA 6, HBD 2, PSA 87.1, QED 0.73
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(Cl)c(Cl)c4)cn3)cc2C1
InChIKey: JAYWWVGRDYLXQP-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 571.45, ALogP 5.42, HBA 4, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CC2CCC(C3)C23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccccc1F
InChIKey: JKOIUXVVGKZJDS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1cccc(F)c1
InChIKey: KPILYJMXAJUQSK-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): CCc1cccc2[nH]c(=O)c(O)cc12
InChIKey: OSMAEQLDHFQOHZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 189.21, ALogP 1.8, HBA 2, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): CCc1ccc2cc(O)c(=O)[nH]c2c1
InChIKey: AOGSDHLADKKXMJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 189.21, ALogP 1.8, HBA 2, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): CCc1cccc2cc(O)c(=O)[nH]c12
InChIKey: YIHATGASCZDYBB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 189.21, ALogP 1.8, HBA 2, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): O=c1[nH]c2ncccc2cc1O
InChIKey: IKJDIDUPEGBVKA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 162.15, ALogP 0.63, HBA 3, HBD 2, PSA 65.98, QED 0.6
Compound (SMILES): O=c1[nH]c2ccncc2cc1O
InChIKey: IOIXDXPZPWZYMM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 162.15, ALogP 0.63, HBA 3, HBD 2, PSA 65.98, QED 0.6
Compound (SMILES): O=c1[nH]c2cnccc2cc1O
InChIKey: MFIALBVUWLNEGU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 162.15, ALogP 0.63, HBA 3, HBD 2, PSA 65.98, QED 0.6
Compound (SMILES): O=c1[nH]c2cccnc2cc1O
InChIKey: JVZDRGNZYCOVSZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 162.15, ALogP 0.63, HBA 3, HBD 2, PSA 65.98, QED 0.6
Compound (SMILES): O=c1[nH]c2nccnc2cc1O
InChIKey: YXJMWQZLHSAFLN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 163.14, ALogP 0.02, HBA 4, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): Cc1c(O)c(=O)[nH]c2ccccc12
InChIKey: XSRVOYKJNNIOQK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 175.19, ALogP 1.54, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): COc1cc2ccccc2[nH]c1=O
InChIKey: IWBDTVTUJSTDPU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 > 26200 nM (pChEMBL 4.581999778747559)
Descriptors: MW 175.19, ALogP 1.54, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): O=C(OCc1cccc(C(F)(F)F)c1)c1cc(CO)cc(C(=O)OCc2cccc(C(F)(F)F)c2)c1
InChIKey: OLYSKMGKJANIPC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Sf9 cells by liquid scintillation counting
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 512.4, ALogP 5.93, HBA 5, HBD 1, PSA 72.83, QED 0.31
Compound (SMILES): C[C@@H]1CN(CC(F)F)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PWTDZYJFBSXIIK-LLVKDONJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 402.94, ALogP 4.88, HBA 4, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): C[C@@H]1CN(CC(F)(F)F)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: IPLCYPLMPXYNAX-LLVKDONJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.93, ALogP 5.18, HBA 4, HBD 1, PSA 35.16, QED 0.69
Compound (SMILES): C[C@@H]1CN(CC#N)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: MQYKOKBVZHWQOH-GFCCVEGCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 377.95, ALogP 4.14, HBA 5, HBD 1, PSA 58.95, QED 0.64
Compound (SMILES): C[C@@H]1CN(CCC#N)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: MFAYVOKLKRGCRN-CYBMUJFWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 391.97, ALogP 4.53, HBA 5, HBD 1, PSA 58.95, QED 0.78
Compound (SMILES): CC(=O)CN1CCN(c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl)C(C)C1
InChIKey: MIXYMKFBPWKETL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 394.97, ALogP 4.21, HBA 5, HBD 1, PSA 52.23, QED 0.79
Compound (SMILES): CC1(C)Cc2cc(CCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc2O1
InChIKey: NGQQKDOPVAQMMB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 3.16, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): CC1(C)CCc2cc(/C=C/C(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc2O1
InChIKey: OGMUQWIGCUMXCQ-RMKNXTFCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.52, ALogP 3.63, HBA 4, HBD 2, PSA 84.5, QED 0.68
Compound (SMILES): CC1(C)CCc2cc(CCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc2O1
InChIKey: SFYAQTJYCBNKMW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 434.53, ALogP 3.55, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(CCC(=O)NCc2cc(F)c(NS(C)(=O)=O)c(C#N)c2)cc1
InChIKey: KYIBDFYQJIGXCS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.53, ALogP 3.62, HBA 4, HBD 2, PSA 99.06, QED 0.7
Compound (SMILES): CCN(CCCN1CCC2(CC1)OCc1cc(F)ncc12)C(=O)C(c1ccc(F)c(F)c1)n1cccn1
InChIKey: CMNZKLJBUSCMMX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 513.56, ALogP 4.04, HBA 6, HBD 0, PSA 63.49, QED 0.43
Compound (SMILES): O=C(C(c1ccc(F)c(F)c1)n1cccn1)N(CCF)CCCN1CCC2(CC1)OCc1cc(F)ncc12
InChIKey: RIBRPOBHPDSMOR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 531.55, ALogP 3.99, HBA 6, HBD 0, PSA 63.49, QED 0.31
Compound (SMILES): O=C(NCC1CCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: ULDUMNWXYDJECG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 432.4, ALogP 5.21, HBA 2, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): CC(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1
InChIKey: KAAIWQLWLKGBAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 439.91, ALogP 5.18, HBA 2, HBD 1, PSA 35.58, QED 0.71