lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(OCCCOc3cc(F)ccc3Br)s2)n1
InChIKey: YUPHLTIAZRSGKU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in OATP-deficient human HepG2 cells by whole cell assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 458.27, ALogP 2.63, HBA 9, HBD 1, PSA 112.25, QED 0.49
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(OCCCOc3cc(OC(F)(F)F)ccc3Br)s2)n1
InChIKey: BOINOOJVPIKLSZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in OATP-deficient human HepG2 cells by whole cell assay
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 524.28, ALogP 3.39, HBA 10, HBD 1, PSA 121.48, QED 0.4
Compound (SMILES): Cc1nc(OCCCOc2cc(F)ccc2Br)sc1-c1nnn(CC(=O)O)n1
InChIKey: BSHDMLFQVXKHGJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in OATP-deficient human HepG2 cells by whole cell assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 472.3, ALogP 2.94, HBA 9, HBD 1, PSA 112.25, QED 0.47
Compound (SMILES): Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WUCQGGOGHZRELS-LSCFUAHRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine receptor A2b by cAMP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.84, ALogP 0.29, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XJFMHMFFBSOEPR-DNZQAUTHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor
Measurement: Ki = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 391.43, ALogP 0, HBA 11, HBD 5, PSA 163.93, QED 0.35
Compound (SMILES): O=C(O)CCCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: OPBQWGCTUZRNEP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 446.55, ALogP 6.37, HBA 4, HBD 1, PSA 63.08, QED 0.32
Compound (SMILES): Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: HSAJPWIPXMYHCH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 361.45, ALogP 5.16, HBA 4, HBD 1, PSA 51.8, QED 0.51
Compound (SMILES): NCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: PLHJVZIWOLPJKO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 375.47, ALogP 5.04, HBA 4, HBD 1, PSA 51.8, QED 0.54
Compound (SMILES): NCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: ZDARLJLQSUPMHM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 389.5, ALogP 5.08, HBA 4, HBD 1, PSA 51.8, QED 0.52
Compound (SMILES): NCCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: UYMTYNVKQWDVSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 403.53, ALogP 5.47, HBA 4, HBD 1, PSA 51.8, QED 0.46
Compound (SMILES): O=C(O)CCNc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: OGKHLOKWFGATCA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 433.51, ALogP 5.46, HBA 5, HBD 2, PSA 75.11, QED 0.4
Compound (SMILES): O=C(O)CCCNc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: AKZSHTFFWDWNND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 447.54, ALogP 5.85, HBA 5, HBD 2, PSA 75.11, QED 0.33
Compound (SMILES): O=C(O)CCNCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: ZLHUFFCLRCQOCD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 447.54, ALogP 5.14, HBA 5, HBD 2, PSA 75.11, QED 0.37
Compound (SMILES): O=C(O)CCCNCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: ADQCMQKHRUBGRF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 461.56, ALogP 5.53, HBA 5, HBD 2, PSA 75.11, QED 0.32
Compound (SMILES): CN(CCC(=O)O)Cc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: FDVLTNXSLFZIGT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 461.56, ALogP 5.48, HBA 5, HBD 1, PSA 66.32, QED 0.38
Compound (SMILES): O=C(O)CNCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: VORCSLWLKKFQHC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 447.54, ALogP 4.79, HBA 5, HBD 2, PSA 75.11, QED 0.38
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: RNJUDXBXJHLETI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 461.52, ALogP 5.38, HBA 5, HBD 2, PSA 92.18, QED 0.39
Compound (SMILES): N[C@H](CC(=O)O)C(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: RAYUKQQMIWAHLD-GOSISDBHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 476.53, ALogP 4.32, HBA 6, HBD 3, PSA 118.2, QED 0.37
Compound (SMILES): N[C@@H](CC(=O)O)C(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: RAYUKQQMIWAHLD-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 476.53, ALogP 4.32, HBA 6, HBD 3, PSA 118.2, QED 0.37
Compound (SMILES): N[C@H](CC(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O
InChIKey: HVYSRLPOSBCBIE-GOSISDBHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 476.53, ALogP 4.32, HBA 6, HBD 3, PSA 118.2, QED 0.37
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O
InChIKey: HVYSRLPOSBCBIE-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 476.53, ALogP 4.32, HBA 6, HBD 3, PSA 118.2, QED 0.37
Compound (SMILES): N[C@H](CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O
InChIKey: MLIPKGLXHUBXKK-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 447.54, ALogP 4.92, HBA 5, HBD 2, PSA 89.1, QED 0.42
Compound (SMILES): N[C@@H](CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O
InChIKey: MLIPKGLXHUBXKK-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 447.54, ALogP 4.92, HBA 5, HBD 2, PSA 89.1, QED 0.42
Compound (SMILES): C[C@@](N)(CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O
InChIKey: VTWSHDBNPHFDGO-RUZDIDTESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 461.56, ALogP 5.31, HBA 5, HBD 2, PSA 89.1, QED 0.39
Compound (SMILES): C[C@](N)(CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O
InChIKey: VTWSHDBNPHFDGO-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 461.56, ALogP 5.31, HBA 5, HBD 2, PSA 89.1, QED 0.39
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ASXBYYWOLISCLQ-HZYVHMACSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.6, ALogP -7.95, HBA 15, HBD 15, PSA 334.59, QED 0.09
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: NLDDIKRKFXEWBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.39, ALogP 3.23, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc2c(c1)OCO2
InChIKey: NPZZCENHZLRAHT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 3.25, HBA 4, HBD 1, PSA 55.76, QED 0.71
Compound (SMILES): CCCCCC(O)CC(=O)CCc1cc(C(C)C)c(O)c(C(C)C)c1
InChIKey: MIZCMCLDFGJDHS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.53, ALogP 5.47, HBA 3, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccccc1
InChIKey: KSQWYVJTNHTCLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 56100 nM (pChEMBL 4.25)
Descriptors: MW 248.37, ALogP 3.52, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc(O)cc1
InChIKey: FRMHHBSZEGRPOM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 264.36, ALogP 3.23, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): CCCCCC(O)CC(=O)CCc1cc(C(C)C)c(O)cc1C
InChIKey: XTEBBAYOONBWNV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 320.47, ALogP 4.66, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): COc1cc(CCC(=O)CC(O)Cc2ccccc2)ccc1O
InChIKey: ZWEDZSAWVPPKNM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 314.38, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): O=C(CCc1ccc2c(c1)OCO2)CC(O)Cc1ccccc1
InChIKey: MBGYGXUYNIKSCX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 312.37, ALogP 2.91, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CC(C)c1cc(CCC(=O)CC(O)Cc2ccccc2)cc(C(C)C)c1O
InChIKey: XUXZULDMSVLPDK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 368.52, ALogP 5.13, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1CCC(=O)CC(O)Cc1ccccc1
InChIKey: NQYADSJKSXBBQH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.46, ALogP 4.32, HBA 3, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): COc1cc(CCC(=O)CC(O)CCCCCCc2ccccc2)ccc1O
InChIKey: NNZPVYRSGNTXRJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.52, ALogP 4.85, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): O=C(CCc1ccc2c(c1)OCO2)CC(O)CCCCCCc1ccccc1
InChIKey: SRIXRPCMEOZYEY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.5, ALogP 4.86, HBA 4, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): CC(C)c1cc(CCC(=O)CC(O)CCCCCCc2ccccc2)cc(C(C)C)c1O
InChIKey: BJRMWEHFSJOJSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 438.65, ALogP 7.08, HBA 3, HBD 2, PSA 57.53, QED 0.31
Compound (SMILES): O=C(CCc1ccccc1)CC(O)CCCCCCc1ccccc1
InChIKey: KOJGDUNEMGGIAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.49, ALogP 5.13, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=C(CCc1ccc(O)cc1)CC(O)CCCCCCc1ccccc1
InChIKey: XDTCCLMIQQZZNE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 354.49, ALogP 4.84, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1CCC(=O)CC(O)CCCCCCc1ccccc1
InChIKey: IMKOOPCSBVGNSE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.6, ALogP 6.27, HBA 3, HBD 2, PSA 57.53, QED 0.38
Compound (SMILES): O=C(/C=C/CCCCCCc1ccccc1)CCc1ccc(O)cc1
InChIKey: DBGSDNPEMVBHRR-UKTHLTGXSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.48, ALogP 5.64, HBA 2, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): O=C(OCc1ccccc1-c1ccccc1)C1CCCN(CCCc2ccccc2)C1
InChIKey: MLDXCOMMNMHOQL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 413.56, ALogP 5.74, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): COc1ccc(OCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)cc1
InChIKey: HQGCKFCBPVIONF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 480.56, ALogP 3.54, HBA 7, HBD 0, PSA 85.38, QED 0.4
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCCc3ccccc3)C2)C1=O
InChIKey: FMVLLBKPIWVYKM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 476.62, ALogP 4.87, HBA 5, HBD 0, PSA 66.92, QED 0.28
Compound (SMILES): Cc1ccc(OCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)cc1
InChIKey: YPDJZXNKXCHJTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 464.56, ALogP 3.84, HBA 6, HBD 0, PSA 76.15, QED 0.44
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCOc3cccc(Cl)c3)C2)C1=O
InChIKey: TUGRFNXQHMADFI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 484.98, ALogP 4.19, HBA 6, HBD 0, PSA 76.15, QED 0.41
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCOc3cccc4ccccc34)C2)C1=O
InChIKey: RCNADLONQXEVAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 500.6, ALogP 4.69, HBA 6, HBD 0, PSA 76.15, QED 0.33
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCOc3ccc4ccccc4c3)C2)C1=O
InChIKey: DUDRPMCPFKGSHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 500.6, ALogP 4.69, HBA 6, HBD 0, PSA 76.15, QED 0.33
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCOc3cccc(-c4ccccc4)c3)C2)C1=O
InChIKey: XWWBOYDUGHVMQG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 526.63, ALogP 5.2, HBA 6, HBD 0, PSA 76.15, QED 0.28
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCOc3ccc(Cl)c(Cl)c3)C2)C1=O
InChIKey: KRTZTABXRLIXPM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 547.48, ALogP 5.62, HBA 6, HBD 0, PSA 76.15, QED 0.22
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCCOc3ccc(Cl)c(Cl)c3)C2)C1=O
InChIKey: GJLNDEKDUVZOPE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 561.51, ALogP 6.01, HBA 6, HBD 0, PSA 76.15, QED 0.19
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(Cc2ccc(Cl)cc2)C1=O
InChIKey: YSVMMPOFNJLWKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 559.11, ALogP 5.96, HBA 5, HBD 0, PSA 66.92, QED 0.23
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(CCc2ccccc2)C1=O
InChIKey: LVWYTEIVGDGPOX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 538.69, ALogP 5.7, HBA 5, HBD 0, PSA 66.92, QED 0.23
Compound (SMILES): CO[C@@H]1C[C@H](OC)C[C@@H](OCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)C1
InChIKey: ZVJDGFQQAMPVGR-QYMBAGKLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 516.64, ALogP 3.05, HBA 8, HBD 0, PSA 94.61, QED 0.35
Compound (SMILES): COc1ccc(CC2CC(=O)N(c3ccccc3C(=O)OCC3CCCN(CCCc4ccccc4)C3)C2=O)cc1
InChIKey: UNYHZMFOWCLOMI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 554.69, ALogP 5.32, HBA 6, HBD 0, PSA 76.15, QED 0.24
Compound (SMILES): CCN1CCCC(COC(=O)c2ccccc2N2C(=O)CC(Cc3ccccc3)C2=O)C1
InChIKey: WTAUAQFVQAAVID-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 434.54, ALogP 3.7, HBA 5, HBD 0, PSA 66.92, QED 0.49
Compound (SMILES): O=C(OCC1CCCN(CCc2ccccc2)C1)c1ccccc1N1C(=O)CC(Cc2ccccc2)C1=O
InChIKey: TZMLAGKVOALJAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 510.63, ALogP 4.92, HBA 5, HBD 0, PSA 66.92, QED 0.3
Compound (SMILES): O=C(OCC1=CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(Cc2ccccc2)C1=O
InChIKey: ZAZGMTKMFFNBAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 522.65, ALogP 5.23, HBA 5, HBD 0, PSA 66.92, QED 0.21
Compound (SMILES): c1ccc(CCCN2CCCC(COCc3ccccc3-c3ccccc3)C2)cc1
InChIKey: MWQPUHPRVUSEHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 399.58, ALogP 6.22, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): O=C(OCC1CCN(CCCc2ccccc2)CC1)c1ccccc1-c1ccccc1
InChIKey: JORNXOKVRJXWNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): c1ccc(CCCN2CCCC(COCc3cn(Cc4ccccc4-c4ccccc4)nn3)C2)cc1
InChIKey: YUWHVMFEIVGVBX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 480.66, ALogP 5.85, HBA 5, HBD 0, PSA 43.18, QED 0.27
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCC3CCCCC3)C2)C1=O
InChIKey: OHZRRHQRTPHHES-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 454.61, ALogP 4.82, HBA 5, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCOc3ccc(Cl)c(Cl)c3)C2)C1=O
InChIKey: PFNXFAJRJKWEML-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 519.43, ALogP 4.84, HBA 6, HBD 0, PSA 76.15, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)c1ccccc1-c1ccccc1
InChIKey: XEKOCIBSODLFQN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 287.36, ALogP 4.28, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1-c1ccccc1
InChIKey: JVRMUFJCFLXSMJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 273.33, ALogP 4.61, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C(NCc1cccc2ccccc12)c1ccccc1-c1ccccc1
InChIKey: IBWPQZLQBYNOPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.42, ALogP 5.44, HBA 1, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): O=C(Nc1ccccn1)c1ccccc1-c1ccccc1
InChIKey: KSAQMCXOLJMWAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 274.32, ALogP 4, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(Nc1ccncn1)c1ccccc1-c1ccccc1
InChIKey: ZJSHDDCSIOMVTJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.31, ALogP 3.4, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccccc1-c1ccccc1
InChIKey: JQSZBXMTGMWVRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 323.4, ALogP 5.76, HBA 1, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): O=C(OC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: DVAAHLXTTJERQG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 413.52, ALogP 5.13, HBA 3, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): O=C(OCC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: KEEZUZICKFFRQG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.54, ALogP 5.38, HBA 3, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): O=C(OCC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1C(F)(F)F
InChIKey: OCFXPYWXJKNERT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.44, ALogP 4.73, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): O=C(OCC1CCN(C(=O)CCc2ccccc2)CC1)c1ccccc1-c1ccccc1
InChIKey: PLWYKADWBMNMNP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 427.54, ALogP 5.38, HBA 3, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): O=C(OC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: BYPTZPWHXISYDL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.53, ALogP 5.61, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)n[nH]1
InChIKey: IAUVZRBJEZBOFA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.41, ALogP 2.83, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCCC4)CC3)cc2)n[nH]1
InChIKey: DQUAQBPYBUZQTK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 339.44, ALogP 3.22, HBA 4, HBD 1, PSA 58.22, QED 0.93
Compound (SMILES): Cn1nc(-c2ccc(OC3CCNCC3)cc2)ccc1=O
InChIKey: XODBQZUDZRJGQM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 285.35, ALogP 1.58, HBA 5, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): CC(C)N1CCC(Oc2ccc(-c3ccc(=O)n(C)n3)cc2)CC1
InChIKey: DWVFWHRZYFWUSW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 327.43, ALogP 2.7, HBA 5, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCCN)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UXUFTKZYJYGMGO-CMCWBKRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 21680 in rat striatal membranes
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 541.61, ALogP -1.17, HBA 12, HBD 7, PSA 215.56, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@H]4CC[C@H](C(=O)OC)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: FLEVIENZILQUKB-XTWQNQIISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human recombinant adenosine A3 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 486.53, ALogP -0.12, HBA 11, HBD 4, PSA 174.71, QED 0.33
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](Cc5ccccc5)C(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: BWHLYEQTTHPURZ-QLYQVZKDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 660.73, ALogP 0.65, HBA 13, HBD 6, PSA 215.84, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](Cc5ccccc5)C(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: BWHLYEQTTHPURZ-ZOPCGFQQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 660.73, ALogP 0.65, HBA 13, HBD 6, PSA 215.84, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WPQKCNOVLXDKLF-SNPPRPGFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 699.77, ALogP 1.13, HBA 13, HBD 7, PSA 231.63, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WPQKCNOVLXDKLF-CKDOXDSWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 699.77, ALogP 1.13, HBA 13, HBD 7, PSA 231.63, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: NVFHZJAWBNENJM-QCCCUNRSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 614.62, ALogP -1.2, HBA 13, HBD 8, PSA 264.14, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](CC(=O)O)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: NVFHZJAWBNENJM-QNLLXNTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 614.62, ALogP -1.2, HBA 13, HBD 8, PSA 264.14, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FFIPZTPOXCHWRL-YXIKGXEGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 655.72, ALogP -1.42, HBA 13, HBD 10, PSA 288.74, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FFIPZTPOXCHWRL-IIHBFDQCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 655.72, ALogP -1.42, HBA 13, HBD 10, PSA 288.74, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](Cc5ccccc5)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SAEBJQAMGQRLES-FFPHBOEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 646.71, ALogP 0.56, HBA 12, HBD 7, PSA 226.84, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](Cc5ccccc5)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SAEBJQAMGQRLES-IFKFFLRYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 646.71, ALogP 0.56, HBA 12, HBD 7, PSA 226.84, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SLFPVNKYLXEKBK-NYPBNXJUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 685.74, ALogP 1.04, HBA 12, HBD 8, PSA 242.63, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SLFPVNKYLXEKBK-OVSGKPRASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 685.74, ALogP 1.04, HBA 12, HBD 8, PSA 242.63, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](Cc5c[nH]cn5)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XDBPGTOUWLQGCG-RKMGSRDVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 636.67, ALogP -0.71, HBA 13, HBD 8, PSA 255.52, QED 0.09
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](Cc5c[nH]cn5)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XDBPGTOUWLQGCG-ZAEDXQPCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 636.67, ALogP -0.71, HBA 13, HBD 8, PSA 255.52, QED 0.09
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cc1
InChIKey: NBPOFEKAKURKHM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 389.42, ALogP 2.19, HBA 6, HBD 2, PSA 101.78, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cc1
InChIKey: IXWDHUZEVLOPIC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.41, ALogP 1.89, HBA 7, HBD 2, PSA 111.01, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc(-c3ccc(NC(=O)c4ccccc4)cc3)n2C)n(C)c1=O
InChIKey: ZMOPRHMQOFJZMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 389.42, ALogP 1.89, HBA 7, HBD 1, PSA 90.92, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-c3nc4c(c(=O)n(C)c(=O)n4C)n3C)cc2)cc1
InChIKey: KMYHPJQLQCTSTF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 403.44, ALogP 2.2, HBA 7, HBD 1, PSA 90.92, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nc4c(c(=O)n(C)c(=O)n4C)n3C)cc2)cc1
InChIKey: FRBZSQSMEQIVFW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 419.44, ALogP 1.9, HBA 8, HBD 1, PSA 100.15, QED 0.54