lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCSCC3)cc12
InChIKey: JLNSLVQTOFIKNL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 332.45, ALogP 3.08, HBA 7, HBD 1, PSA 68.18, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CC=CC3)cc12
InChIKey: QQIOCFQBLXDVEC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 298.37, ALogP 2.91, HBA 6, HBD 1, PSA 68.18, QED 0.75
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCC(F)C3)cc12
InChIKey: NODVTCVYEKKYAO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 318.38, ALogP 3.08, HBA 6, HBD 1, PSA 68.18, QED 0.8
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCC(F)(F)C3)cc12
InChIKey: PLMVCFRVDIOGTR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 336.37, ALogP 3.37, HBA 6, HBD 1, PSA 68.18, QED 0.79
Compound (SMILES): CCc1ccc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)o1
InChIKey: RRCZCUQRGGLIMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 610 nM (pChEMBL 6.215000152587891)
Descriptors: MW 344.44, ALogP 2.93, HBA 7, HBD 1, PSA 77.41, QED 0.78
Compound (SMILES): CCc1ccc(-c2nc(N)c3cc(CN4[C@H](C)CCC[C@@H]4C)sc3n2)o1
InChIKey: XEUKFUARDJGJMN-BETUJISGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 370.52, ALogP 4.86, HBA 6, HBD 1, PSA 68.18, QED 0.71
Compound (SMILES): CC(C)c1ccc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)o1
InChIKey: CWUXDGOITNMQIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 358.47, ALogP 3.49, HBA 7, HBD 1, PSA 77.41, QED 0.77
Compound (SMILES): CC(C)c1ccc(-c2nc(N)c3cc(CN4[C@H](C)CCC[C@@H]4C)sc3n2)o1
InChIKey: REEADPXWNDGNRR-OKILXGFUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.55, ALogP 5.42, HBA 6, HBD 1, PSA 68.18, QED 0.65
Compound (SMILES): Nc1nc(-c2ccc(C3CC3)o2)nc2sc(CN3CCOCC3)cc12
InChIKey: ZPQCBODOEWYNQQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 356.45, ALogP 3.24, HBA 7, HBD 1, PSA 77.41, QED 0.77
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1cc2c(N)nc(-c3ccc(C4CC4)o3)nc2s1
InChIKey: ASEQWFSPOTUKPX-BETUJISGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.53, ALogP 5.17, HBA 6, HBD 1, PSA 68.18, QED 0.67
Compound (SMILES): Nc1nc(-c2ccc(C(F)F)o2)nc2sc(CN3CCOCC3)cc12
InChIKey: RLAIROREOVIRRA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 366.39, ALogP 3.3, HBA 7, HBD 1, PSA 77.41, QED 0.76
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1cc2c(N)nc(-c3ccc(C(F)F)o3)nc2s1
InChIKey: XJZUTGSOPFAJOW-PHIMTYICSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 392.48, ALogP 5.23, HBA 6, HBD 1, PSA 68.18, QED 0.66
Compound (SMILES): Nc1nc(-c2ccc(C(F)F)o2)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: QHQLXOQCSMIVGO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 382.41, ALogP 4.41, HBA 6, HBD 1, PSA 68.18, QED 0.72
Compound (SMILES): Nc1nc(-c2ccc(C(F)F)o2)nc2sc(CN3CCC(F)(F)CC3)cc12
InChIKey: SJOVJIZDIQLXHK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 17820 nM (pChEMBL 4.75)
Descriptors: MW 400.4, ALogP 4.7, HBA 6, HBD 1, PSA 68.18, QED 0.64
Compound (SMILES): Nc1nc(-c2ccc(C(F)F)o2)nc2sc(CN3CCCC(F)(F)C3)cc12
InChIKey: DQLLJWUSZBDRSA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.4, ALogP 4.7, HBA 6, HBD 1, PSA 68.18, QED 0.64
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CCCC3)cc12
InChIKey: UPQXIAUISDXGAM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 334.83, ALogP 3.78, HBA 6, HBD 1, PSA 68.18, QED 0.79
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CCCCCC3)cc12
InChIKey: OJRPIQOVUDLNTN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.89, ALogP 4.56, HBA 6, HBD 1, PSA 68.18, QED 0.74
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CCOCC3)cc12
InChIKey: GFSSAAYYIYDECC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 350.83, ALogP 3.02, HBA 7, HBD 1, PSA 77.41, QED 0.78
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: QVZKQFXSTMMYJT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 366.85, ALogP 4.12, HBA 6, HBD 1, PSA 68.18, QED 0.75
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CCCC(F)(F)C3)cc12
InChIKey: SIBFPKPAHIKMSK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 384.84, ALogP 4.42, HBA 6, HBD 1, PSA 68.18, QED 0.72
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CC=CCC3)cc12
InChIKey: CMCQWYYGEHUAAM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 346.84, ALogP 3.95, HBA 6, HBD 1, PSA 68.18, QED 0.73
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CC=CC3)cc12
InChIKey: PHIWHRQKTGUGOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 332.82, ALogP 3.56, HBA 6, HBD 1, PSA 68.18, QED 0.74
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CCC(F)(F)C3)cc12
InChIKey: VCBLBVBFJCRLBB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 370.81, ALogP 4.03, HBA 6, HBD 1, PSA 68.18, QED 0.75
Compound (SMILES): Nc1nc(-c2ccc(Br)o2)nc2sc(CN3CCCC3)cc12
InChIKey: UOWFPFZCSRKHRN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 379.28, ALogP 3.89, HBA 6, HBD 1, PSA 68.18, QED 0.75
Compound (SMILES): Nc1nc(-c2ccc(Br)o2)nc2sc(CN3CCOCC3)cc12
InChIKey: MSYSWNVJDMLYSR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 395.28, ALogP 3.13, HBA 7, HBD 1, PSA 77.41, QED 0.73
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1cc2c(N)nc(-c3ccc(Br)o3)nc2s1
InChIKey: XMOFKJPRCUCULG-PHIMTYICSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.36, ALogP 5.06, HBA 6, HBD 1, PSA 68.18, QED 0.64
Compound (SMILES): Nc1nc(-c2ncco2)nc2sc(CN3CCOCC3)cc12
InChIKey: PHCUNYOPWAHCPX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 317.37, ALogP 1.76, HBA 8, HBD 1, PSA 90.3, QED 0.79
Compound (SMILES): Nc1nc(-c2ncco2)nc2sc(CN3CC=CC3)cc12
InChIKey: KTQWTFPDXSIZBM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 299.36, ALogP 2.3, HBA 7, HBD 1, PSA 81.07, QED 0.75
Compound (SMILES): Nc1nc(-c2ncco2)nc2sc(CN3CC=CCC3)cc12
InChIKey: SHKCYAQXYCFAIU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 313.39, ALogP 2.69, HBA 7, HBD 1, PSA 81.07, QED 0.75
Compound (SMILES): Nc1nc(-c2nccs2)nc2sc(CN3CCOCC3)cc12
InChIKey: IHXNUNBVWZQVOL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 333.44, ALogP 2.23, HBA 8, HBD 1, PSA 77.16, QED 0.79
Compound (SMILES): Cc1csc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)n1
InChIKey: UCCZMOGQKILXEY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 930 nM (pChEMBL 6.0320000648498535)
Descriptors: MW 347.47, ALogP 2.54, HBA 8, HBD 1, PSA 77.16, QED 0.78
Compound (SMILES): Cc1csc(-c2nc(N)c3cc(CN4[C@H](C)CCC[C@@H]4C)sc3n2)n1
InChIKey: JWUSYBDXQVHORB-TXEJJXNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.55, ALogP 4.47, HBA 7, HBD 1, PSA 67.93, QED 0.73
Compound (SMILES): Nc1nc(-c2ccon2)nc2sc(CN3CCOCC3)cc12
InChIKey: QKQOXGZLHWKKPT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 317.37, ALogP 1.76, HBA 8, HBD 1, PSA 90.3, QED 0.79
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1cc2c(N)nc(-c3ccon3)nc2s1
InChIKey: FZSKZZJPMPFQAW-PHIMTYICSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.46, ALogP 3.69, HBA 7, HBD 1, PSA 81.07, QED 0.78
Compound (SMILES): Nc1nc(-c2cccs2)nc2sc(CN3CCCC3)cc12
InChIKey: XZHSQEWBGGQSRX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.46, ALogP 3.6, HBA 6, HBD 1, PSA 55.04, QED 0.8
Compound (SMILES): Nc1nc(-c2cccs2)nc2sc(CN3CCOCC3)cc12
InChIKey: DOMXNZRQNDUQIV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 332.45, ALogP 2.83, HBA 7, HBD 1, PSA 64.27, QED 0.8
Compound (SMILES): Nc1nc(-c2cocn2)nc2sc(CN3CC=CC3)cc12
InChIKey: PLGPALCZLDUTJN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 3895 nM (pChEMBL 5.409999847412109)
Descriptors: MW 299.36, ALogP 2.3, HBA 7, HBD 1, PSA 81.07, QED 0.75
Compound (SMILES): Nc1nc(-c2cocn2)nc2sc(CN3CC=CCC3)cc12
InChIKey: UKRNRNMDRCEQEN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2964 nM (pChEMBL 5.53000020980835)
Descriptors: MW 313.39, ALogP 2.69, HBA 7, HBD 1, PSA 81.07, QED 0.75
Compound (SMILES): Nc1nc(-c2cc3ccccc3o2)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: FCGAKHXBRHDRBH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.46, ALogP 4.62, HBA 6, HBD 1, PSA 68.18, QED 0.56
Compound (SMILES): Nc1nc(-c2ccccc2)nc2sc(CN3CCOCC3)cc12
InChIKey: YGJYAYOQTQTOSH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 326.43, ALogP 2.77, HBA 6, HBD 1, PSA 64.27, QED 0.8
Compound (SMILES): Nc1nc(-c2cccc(F)c2)nc2sc(CN3CCOCC3)cc12
InChIKey: JSPLCLKAKPTMCQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.42, ALogP 2.91, HBA 6, HBD 1, PSA 64.27, QED 0.79
Compound (SMILES): Nc1nc(-c2cccc(Cl)c2)nc2sc(CN3CCOCC3)cc12
InChIKey: JBHMYMIUMBHKCC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.87, ALogP 3.43, HBA 6, HBD 1, PSA 64.27, QED 0.77
Compound (SMILES): Nc1nc(-c2cc(F)cc(F)c2)nc2sc(CN3CCOCC3)cc12
InChIKey: METFCUFMKYFOQM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 362.4, ALogP 3.05, HBA 6, HBD 1, PSA 64.27, QED 0.78
Compound (SMILES): Nc1nc(-c2ccc(F)c(F)c2)nc2sc(CN3CCOCC3)cc12
InChIKey: HXJVUUOOTHCIDN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 362.4, ALogP 3.05, HBA 6, HBD 1, PSA 64.27, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(CN4CC=CC4)sc3n2)c1
InChIKey: VSGVXLNJKUNUDA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 333.42, ALogP 3.18, HBA 6, HBD 1, PSA 78.83, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)c1
InChIKey: LYQJNASPQIZIPN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 351.44, ALogP 2.64, HBA 7, HBD 1, PSA 88.06, QED 0.78
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIKey: GJAXHPORTDEMDX-OKILXGFUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 377.52, ALogP 4.58, HBA 6, HBD 1, PSA 78.83, QED 0.72
Compound (SMILES): CC(C)C[C@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: PBKZFAANHLYJOZ-SFYZADRCSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of ECE-1 in human NCO cells using Mca-Arg-Pro-Pro-GlyPhe-Ser-Ala-DpaOH as substrate after 45 mins by fluorescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 261.27, ALogP -0.31, HBA 4, HBD 4, PSA 123.93, QED 0.47
Compound (SMILES): CNC(=O)c1cc2c(cc1C(=O)NC[C@H](NS(=O)(=O)c1c(Cl)sc(Cl)c1Br)C(=O)OC(C)(C)C)CN(C(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1)C2
InChIKey: CYSWDCPZOPRRBM-DEOSSOPVSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Gallus gallus
UniProt: P01109
Assay: Inhibition of chicken MYC expressed in CEF assessed as inhibition of focus formation by crystal violet staining-based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 895.72, ALogP 5.87, HBA 10, HBD 3, PSA 180.52, QED 0.23
Compound (SMILES): COc1ccc(CNC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1
InChIKey: AARUNXNNAZIAQK-UHFFFAOYSA-N
Target: Protein max (SINGLE PROTEIN), Homo sapiens
UniProt: P61244
Assay: Inhibition of dimerized Max (unknown origin) DNA-binding activity
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 432.43, ALogP 4.42, HBA 6, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1
InChIKey: YPPNLSKYXDXQGD-UHFFFAOYSA-N
Target: Protein max (SINGLE PROTEIN), Homo sapiens
UniProt: P61244
Assay: Inhibition of dimerized Max (unknown origin) DNA-binding activity
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 526.89, ALogP 4.89, HBA 9, HBD 1, PSA 116.55, QED 0.24
Compound (SMILES): O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(O)noc2c1
InChIKey: DALCQQSLNPLQFZ-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (unknown origin) expressed in TPA-stimulated mouse NIH3T3 cells by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 517.53, ALogP 5.39, HBA 8, HBD 3, PSA 139.32, QED 0.24
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3cc4cc(NC(=O)c5cc(NC(=O)OC(C)(C)C)cs5)ccc4[nH]3)ccc2[nH]1
InChIKey: CQODNOVJWWINRW-UHFFFAOYSA-N
Target: Lymphoid enhancer-binding factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJU2
Assay: Inhibition of LEF-1 (unknown origin) expressed in CEF assessed as inhibition of beta catenin interaction by electrophoretic mobility shift assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 573.63, ALogP 6.35, HBA 7, HBD 5, PSA 154.41, QED 0.15
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O
InChIKey: CJGCLILUEYOGAO-FNRPHRCSSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 bZIP domain DNA binding activity (unknown origin) by ELISA
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 1033.15
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: IYAYHZZWYNXHEQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.36, ALogP 4.27, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2C1c1cccs1
InChIKey: PGQCIGAQWNRWBJ-DHDCSXOGSA-N
Target: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (SINGLE PROTEIN), Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
UniProt: Q8ZMF7
Assay: Inhibition of Salmonella typhimurium IspF by malachite green dye based assay
Measurement: IC50 = 37011.59 nM (pChEMBL 4.429999828338623)
Descriptors: MW 584.31, ALogP 4.09, HBA 8, HBD 1, PSA 80.89, QED 0.47
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(N5Cc6ccccc6C5)nc4c3)ccc21
InChIKey: JSDIANPKQMJBEW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of full length human FAAH assessed as inhibition of 3[H]-anandamide hydrolysis preincubated for 3 hrs measured after 15 mins post substrate addition by cell-based assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 365.44, ALogP 5.51, HBA 4, HBD 0, PSA 34.2, QED 0.41
Compound (SMILES): COc1cc2ccccc2nc1COc1ccc(-c2c(-c3ccncc3)cnn2C)cc1
InChIKey: LNSQBMKWXGWPJW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1cc(COc2ccc(-c3c(-c4ccncc4)cnn3C)cc2)nc2ccccc12
InChIKey: XSKPTAUZCSEXAS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1ccc2nc(COc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)ccc2c1
InChIKey: PIPWLEHQKVJFAH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): C1CN=C2CCCN2C1.O=C(O)/C=C/C(=O)O
InChIKey: VGEAOEFWEDLEIP-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 124.19, ALogP 0.88, HBA 2, HBD 0, PSA 15.6, QED 0.47
Compound (SMILES): C1CCN2CCCN=C2C1.O=C(O)/C=C/C(=O)O
InChIKey: PTDYANYEEZMXRD-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 138.21, ALogP 1.27, HBA 2, HBD 0, PSA 15.6, QED 0.49
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1S
InChIKey: QMONXJFWUJBENE-HBPOCXIASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of dichloromethotrexate-resistant Lactobacillus casei thymidylate synthase by Dixon plot method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 340.25, ALogP -1.42, HBA 8, HBD 5, PSA 151.08, QED 0.33
Compound (SMILES): C1CC2=NCCN2C1.O=C(O)/C=C/C(=O)O
InChIKey: KDBGFKSDOWLEJW-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 110.16, ALogP 0.49, HBA 2, HBD 0, PSA 15.6, QED 0.44
Compound (SMILES): C1CCN2CCN=C2C1.O=C(O)/C=C/C(=O)O
InChIKey: FTLTYWCATOMMQM-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 124.19, ALogP 0.88, HBA 2, HBD 0, PSA 15.6, QED 0.47
Compound (SMILES): C1CN2CCSCC2=N1.O=C(O)/C=C/C(=O)O
InChIKey: VFTJMHBWACHHCV-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 142.23, ALogP 0.45, HBA 3, HBD 0, PSA 15.6, QED 0.49
Compound (SMILES): O=C(O)/C=C/C(=O)O.[O-][S+]1CCN2CCN=C2C1
InChIKey: ACGUSGDQQFCTMW-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 158.23, ALogP -0.54, HBA 3, HBD 0, PSA 38.66, QED 0.44
Compound (SMILES): C1=CN2CCN=C2CS1.O=C(O)/C=C/C(=O)O
InChIKey: FBAHCSFYZLHWBE-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 140.21, ALogP 0.92, HBA 3, HBD 0, PSA 15.6, QED 0.5
Compound (SMILES): CN1CCSC1=N.I
InChIKey: YBQSXVIUCDNVNV-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 116.19, ALogP 0.6, HBA 2, HBD 1, PSA 27.09, QED 0.5
Compound (SMILES): CCN1CCSC1=N.O=C(O)/C=C/C(=O)O
InChIKey: MRDHZUCNFDMPDY-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 130.22, ALogP 0.99, HBA 2, HBD 1, PSA 27.09, QED 0.57
Compound (SMILES): C/N=C1/NCCS1.Cl
InChIKey: DGUZVXMJQIKOLA-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 116.19, ALogP 0.31, HBA 2, HBD 1, PSA 24.39, QED 0.49
Compound (SMILES): CNN1CCSC1=N.O=C(O)/C=C/C(=O)O
InChIKey: HPCFTRPCSRQVBO-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 131.2, ALogP 0.1, HBA 3, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): Cn1ccsc1=N.I
InChIKey: DJQQQCZPDHWBOX-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 114.17, ALogP 0.57, HBA 3, HBD 1, PSA 28.78, QED 0.51
Compound (SMILES): Cn1cc(C(F)(F)F)sc1=N.O=S(=O)(O)F
InChIKey: HLASNIWHACXOPF-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 > 86600 nM (pChEMBL 4.061999797821045)
Descriptors: MW 182.17, ALogP 1.58, HBA 3, HBD 1, PSA 28.78, QED 0.63
Compound (SMILES): C/N=c1\ccsn1C.Cl
InChIKey: GCFSBIRNJLRSTG-IPZCTEOASA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 128.2, ALogP 0.62, HBA 3, HBD 0, PSA 17.29, QED 0.49
Compound (SMILES): C/N=c1\cnsn1C.Cl
InChIKey: GYVQHSXAIGHWGS-FXRZFVDSSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 129.19, ALogP 0.01, HBA 4, HBD 0, PSA 30.18, QED 0.49
Compound (SMILES): CN1CCCC1=N.I
InChIKey: CAOPTMWQSMZJAK-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 98.15, ALogP 0.69, HBA 1, HBD 1, PSA 27.09, QED 0.47
Compound (SMILES): CCN1CCCC1=N.O=C(O)C(=O)O
InChIKey: QFCWZFGAWHUGAC-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 112.18, ALogP 1.08, HBA 1, HBD 1, PSA 27.09, QED 0.54
Compound (SMILES): CN1CCSCC1=N.Cl.O
InChIKey: QYEJMBQGZSJFMD-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 130.22, ALogP 0.64, HBA 2, HBD 1, PSA 27.09, QED 0.52
Compound (SMILES): Br.CN1CCCSC1=N
InChIKey: PKUYYNKYHUGPPN-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 130.22, ALogP 0.99, HBA 2, HBD 1, PSA 27.09, QED 0.53
Compound (SMILES): Br.CCN1CCCSC1=N
InChIKey: SAHCAQUDULQVCN-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 144.24, ALogP 1.38, HBA 2, HBD 1, PSA 27.09, QED 0.6
Compound (SMILES): Br.CN1C=CSCC1=N
InChIKey: ABBQHPRCUHOFOG-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 128.2, ALogP 1.11, HBA 2, HBD 1, PSA 27.09, QED 0.53
Compound (SMILES): CN1C=CCSC1=N.Cl.O
InChIKey: DYBZSIACSFUTGF-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 128.2, ALogP 1.11, HBA 2, HBD 1, PSA 27.09, QED 0.53
Compound (SMILES): Cl.Cn1ccccc1=N
InChIKey: RLYJJVFXIBLPAG-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 108.14, ALogP 0.5, HBA 2, HBD 1, PSA 28.78, QED 0.5
Compound (SMILES): Br.C=CCn1ccccc1=N
InChIKey: GAGMMTJCBXOJJE-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 > 11600 nM (pChEMBL 4.935999870300293)
Descriptors: MW 134.18, ALogP 1.15, HBA 2, HBD 1, PSA 28.78, QED 0.59
Compound (SMILES): CN1CCC=CC1=N.O=C(O)/C=C/C(=O)O
InChIKey: IRHHGELGAAZXIU-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 110.16, ALogP 0.86, HBA 1, HBD 1, PSA 27.09, QED 0.49
Compound (SMILES): Cc1cc(=N)sn1C.I
InChIKey: YGMNBKJZSPCVNB-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 45410 nM (pChEMBL 4.340000152587891)
Descriptors: MW 128.2, ALogP 0.87, HBA 3, HBD 1, PSA 28.78, QED 0.54
Compound (SMILES): Cn1ccc(=N)cc1.I
InChIKey: AHVSCCKCLMPVIY-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 63800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 108.14, ALogP 0.5, HBA 2, HBD 1, PSA 28.78, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc[nH]c2c1
InChIKey: JNUFDOAGGSSJSL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 213.24, ALogP 2.83, HBA 3, HBD 1, PSA 54.71, QED 0.68
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCn1ccnc1)c1ccccc1
InChIKey: AEOZDVJZTYYDHL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at guinea pig ileum histamine H1 receptor assessed as inhibition of histamine-induced response after 10 to 15 mins
Measurement: Kd = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 313.41, ALogP 1.9, HBA 3, HBD 2, PSA 85.3, QED 0.46
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 bromodomain 1 (unknown origin) using histone H4 peptide as substrate incubated for 1 hr under dark condition by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)CCCCCCC(=O)NO)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: IBHGRWMRNZCZPS-OXJNMPFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 476.57, ALogP 3.79, HBA 6, HBD 4, PSA 137.07, QED 0.23
Compound (SMILES): CC(=O)N1c2ccc(-c3ccccc3)cc2[C@H](NC(=O)CCCCCCC(=O)NO)C[C@@H]1C
InChIKey: YTZHQPHGROTYTO-FDDCHVKYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.57, ALogP 4.5, HBA 4, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)CCCCCCC(=O)NO)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: SUNGCKMWYWAHPK-FDDCHVKYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 466.58, ALogP 4.77, HBA 5, HBD 4, PSA 110.77, QED 0.23
Compound (SMILES): CNCc1ccc(-c2ccc3c(c2)[C@H](NC(=O)OC(C)C)C[C@H](C)N3C(C)=O)cc1
InChIKey: PXCIUCWFKRTXSJ-KSFYIVLOSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.53, ALogP 4.39, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC1(C)C(N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)N/N=C/C=C/c1ccc([N+](=O)[O-])o1
InChIKey: JTUXTPWYZXWOIB-LWWHHIEBSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 630.45, ALogP 5.58, HBA 8, HBD 3, PSA 173.86, QED 0.12
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc(/C=C3\N=C4SCCCCN4C3=O)c2)cc1
InChIKey: OKBNPTSVHSNLFJ-RGEXLXHISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 4.28, HBA 5, HBD 0, PSA 58.97, QED 0.44
Compound (SMILES): C/C(=C1/N=C2SCCCCN2C1=O)c1ccccc1
InChIKey: UYWAGFKSGKWYLC-QBFSEMIESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.37, ALogP 3.14, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1N=C2SCCN2C1(c1ccccc1)c1ccccc1
InChIKey: LWGYIMDRVXONEN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.38, ALogP 2.88, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): CCOC(=O)C1CN2C(=NC(=O)C2(c2ccccc2)c2ccccc2)S1
InChIKey: LLWVWQYDADULBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 2.81, HBA 5, HBD 0, PSA 58.97, QED 0.78
Compound (SMILES): O=C1N2CCSC2=NC1(c1ccccc1)c1ccccc1
InChIKey: FYIWQGOPDHFVJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 294.38, ALogP 2.88, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): CCOC(=O)C1CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2S1
InChIKey: SVVQSGWDHBABGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 2.81, HBA 5, HBD 0, PSA 58.97, QED 0.78
Compound (SMILES): O=C1N=C2SCCCN2C1(c1ccccc1)c1ccccc1
InChIKey: ZFEOUZINYPNLSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.41, ALogP 3.27, HBA 3, HBD 0, PSA 32.67, QED 0.85