lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCC(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(N)=O
InChIKey: PDLGUDPMPOPOEA-MNNMKWMVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 500.6, ALogP -1.34, HBA 6, HBD 8, PSA 218.31, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cccnc1)C(N)=O
InChIKey: LTCZHEZFWMDRHV-FKBYEOEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 553.67, ALogP -0.73, HBA 7, HBD 8, PSA 231.2, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccn1)C(N)=O
InChIKey: KFDZWVJOFVWPPW-FKBYEOEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 553.67, ALogP -0.73, HBA 7, HBD 8, PSA 231.2, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: XDVHAIUYOIDSSK-VABKMULXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 597.68, ALogP -0.22, HBA 8, HBD 8, PSA 261.45, QED 0.04
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccccc2)C(N)=O)cc1
InChIKey: WFOWSIJOTYUKBT-HJOGWXRNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 577.69, ALogP -0.25, HBA 7, HBD 8, PSA 242.1, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: FZBYIYBMYKRKNJ-VABKMULXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 558.73, ALogP 0.6, HBA 6, HBD 8, PSA 218.31, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NC(C(N)=O)C1CCCCC1
InChIKey: KVFFMCXCHHDQDM-LGTSYYJHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 544.7, ALogP 0.21, HBA 6, HBD 8, PSA 218.31, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(N)=O
InChIKey: PKXORLYNSCRKSY-UFYCRDLUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 518.66, ALogP -0.32, HBA 6, HBD 8, PSA 218.31, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(N)=O
InChIKey: AEKHUZKAGMYFQQ-LEAZDLGRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 518.66, ALogP -0.32, HBA 6, HBD 8, PSA 218.31, QED 0.08
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(N)=O
InChIKey: RVRGXCHSILGSJK-UBDQQSCGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 98600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 506.61, ALogP -1.99, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(N)=O
InChIKey: OKVOLJIDJVUMTE-FHWLQOOXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 504.64, ALogP -0.71, HBA 6, HBD 8, PSA 218.31, QED 0.08
Compound (SMILES): N#C/C(=C\c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NC(C(N)=O)c2ccccc2)cc1)C(=O)NC1CC1
InChIKey: ZCCLHEXTECABEA-JTVUJSRESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 672.79, ALogP 0.19, HBA 8, HBD 9, PSA 271.2, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(C3CCCC3)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: KKSLCVVMNIDWME-IZSHNOSSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 733.9, ALogP 1.98, HBA 9, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): N#C/C(=C\c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2Cc3ccccc3CC2C(N)=O)cc1)C(=O)NC1CC1
InChIKey: HTKAYKLHWZLTNH-NWJWZXEJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 698.83, ALogP 0.29, HBA 8, HBD 8, PSA 262.41, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(C3CCCC3)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: WFWBQNWYJCXGNE-CXPYTRKXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 759.93, ALogP 2.08, HBA 9, HBD 7, PSA 246.9, QED 0.06
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1)C(N)=O
InChIKey: YQGDVBXMRBZNFI-WYGAXVBLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 652.8, ALogP -0.14, HBA 8, HBD 9, PSA 271.2, QED 0.03
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(C3CCCC3)C2=O)cc1)C(N)=O
InChIKey: QHZOMZDAMAEAJS-DJVUMTHLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 713.91, ALogP 1.66, HBA 9, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(OC(C)=O)c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FDVZSKDDSYLYNX-YRIIQKNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 677.68, ALogP 1.22, HBA 15, HBD 6, PSA 258.98, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(OC(=O)CCCCN=[N+]=[N-])c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YUKLIOPWFOODOO-KCIBBDPESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 760.77, ALogP 2.68, HBA 16, HBD 6, PSA 307.74, QED 0.01
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(OC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@@H]76)c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: MUXUIVVLQXFMRX-CXJTVLAKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 861.94, ALogP 1.93, HBA 17, HBD 8, PSA 300.11, QED 0.02
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(O)c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UXTWNGBPJFUVIK-NLJXWPIHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 635.64, ALogP 1, HBA 14, HBD 7, PSA 252.91, QED 0.07
Compound (SMILES): COC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC
InChIKey: KGUJQZWYZPYYRZ-LWEWUKDVSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Antagonist activity at P-selectin (unknown origin) by surface plasmon resonance-based dynamic assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 842.8, ALogP 0.18, HBA 18, HBD 5, PSA 269.57, QED 0.09
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIKey: NWTRHVYAYHPOBJ-FRSGTHQFSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Antagonist activity at P-selectin (unknown origin) by surface plasmon resonance-based dynamic assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 794.8, ALogP -0.13, HBA 17, HBD 6, PSA 263.5, QED 0.09
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIKey: QZNKJGZQSWELEQ-NAYSPJEYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Antagonist activity at E-selectin (unknown origin) assessed as adhesion to [3H]thymidine-labelled human HL60 cells by static assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 898.91, ALogP 1.74, HBA 18, HBD 5, PSA 269.57, QED 0.08
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1O)C(=O)OC(C)C
InChIKey: LBWIPRZINXGKGQ-QVHAPEEASA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Antagonist activity at P-selectin (unknown origin) by surface plasmon resonance-based dynamic assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 794.8, ALogP -0.13, HBA 17, HBD 6, PSA 263.5, QED 0.09
Compound (SMILES): COC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIKey: NTUAWEYPTJBGPL-VRHNUPIHSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Antagonist activity at P-selectin (unknown origin) by surface plasmon resonance-based dynamic assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 870.85, ALogP 0.96, HBA 18, HBD 5, PSA 269.57, QED 0.09
Compound (SMILES): COC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)OC(C)C
InChIKey: OFVMMRADWVFTRF-VRHNUPIHSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Antagonist activity at P-selectin (unknown origin) by surface plasmon resonance-based dynamic assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 870.85, ALogP 0.96, HBA 18, HBD 5, PSA 269.57, QED 0.09
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@H]1O[C@@H](CO)[C@H](OC(=O)c2ccccc2)[C@@H](O[C@@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)[C@@H](O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)OCCc1cn(CCCCCOC(=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](OC(=O)c3ccccc3)[C@H](O[C@H](Cc3ccccc3)C(=O)O)[C@H]2OC(=O)c2ccccc2)C(=O)OC(C)C)nn1
InChIKey: OHTWADSLZOFJRO-JGOGBLJPSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Antagonist activity at P-selectin (unknown origin) by surface plasmon resonance-based dynamic assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1876.88
Compound (SMILES): c1ccc(CCC2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): c1ccc(CC[C@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine D1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): c1ccc(CC[C@@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine D1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
InChIKey: RXEIDFSWABFHSZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 365.39, ALogP 4.42, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): COc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
InChIKey: DFDOLOVKMMATDA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 311.42, ALogP 3.53, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Clc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
InChIKey: CVKXGRRJHJHUFY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 315.84, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1ccccc1CN1CCOC(CCc2ccccc2)C1
InChIKey: VUQABHBLIKWWTH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 295.43, ALogP 3.83, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): FC(F)(F)Oc1cccc(CN2CCOC(CCc3ccccc3)C2)c1
InChIKey: SWKZUWTWIPDNFN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 365.39, ALogP 4.42, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Fc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
InChIKey: JZZPOYFHLLGSFY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 299.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): c1ccc(CCC2CN(Cc3ccccc3)CCO2)cc1
InChIKey: ANEUXKZKVJFTOX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 281.4, ALogP 3.52, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Fc1cccc(F)c1CN1CCOC(CCc2ccccc2)C1
InChIKey: HDNMIRYVRHVDRQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 317.38, ALogP 3.8, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: RXEIDFSWABFHSZ-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 365.4, ALogP 4.42, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Oc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: PSDFKKSPYSFZKR-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 297.4, ALogP 3.23, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: CVKXGRRJHJHUFY-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: PubChem BioAssay. Counterscreening of D4 Antagonists against Dopamine 1 (Human), Confirmatory Assay.   (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.84, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1cc(O)ccc1O
InChIKey: NXTSNFDLQUTBRV-FNORWQNLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)c1cccc(O)c1
InChIKey: YDBQXALJOAOTJJ-FNORWQNLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)c1ccc(O)cc1
InChIKey: VDYSHUXENHRSOO-XBXARRHUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)c1cc(O)ccc1O
InChIKey: NSGNPNKKTAPFEM-GORDUTHDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1cc(O)c(O)cc1O
InChIKey: QMXBUAASSPWORN-AATRIKPKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)c1cc(O)c(O)cc1O
InChIKey: MBFCGXFTBRXMLS-DUXPYHPUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 288.25, ALogP 2.11, HBA 6, HBD 5, PSA 118.22, QED 0.26
Compound (SMILES): O=C(/C=C\c1ccc(O)cc1O)c1cccc(O)c1
InChIKey: YDBQXALJOAOTJJ-ALCCZGGFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): O=C(/C=C\c1ccc(O)cc1O)c1cc(O)ccc1O
InChIKey: NSGNPNKKTAPFEM-DJWKRKHSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2C)c(OC)c1OC
InChIKey: WYADPPPAHTYQNX-WEVVVXLNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 328.36, ALogP 3.62, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(O)ccc2O)ccc1O
InChIKey: WKFRQLXEGGKRPP-GORDUTHDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 286.28, ALogP 2.71, HBA 5, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(O)ccc2O)c(OC)c1
InChIKey: HOMVMWKJDBDBSW-QPJJXVBHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.5
Compound (SMILES): COc1cc(O)c(/C=C/C(=O)c2cc(O)ccc2O)c(OC)c1
InChIKey: GKWKPCQXKSIKEP-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 316.31, ALogP 2.72, HBA 6, HBD 3, PSA 96.22, QED 0.45
Compound (SMILES): O=C(/C=C/c1c[nH]c2ccc(O)cc12)c1cc(O)ccc1O
InChIKey: JPSZEHWPNLUUOO-ORCRQEGFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 295.29, ALogP 3.18, HBA 4, HBD 4, PSA 93.55, QED 0.34
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: JDEDSYACCNIRFX-UHFFFAOYSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.36, ALogP 1.77, HBA 5, HBD 4, PSA 124.86, QED 0.57
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: VLHCBXFJXATDOK-NSHDSACASA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.45, ALogP 0.73, HBA 7, HBD 6, PSA 191.26, QED 0.28
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: NDBHIBYSTUVPRS-ZDUSSCGKSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in PCFT-mediated [3H]MTX transport at pH 5.5 and 37 degC incubated for 5 mins
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.25
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)NCCCC(=O)O)s3)cc2c(=O)[nH]1
InChIKey: LBARNPDPBYSBEF-UHFFFAOYSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.46, ALogP 1.66, HBA 6, HBD 5, PSA 153.96, QED 0.34
Compound (SMILES): CCC[C@H](NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O
InChIKey: VQICARSCVQQGJK-ZDUSSCGKSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.49, ALogP 2.05, HBA 6, HBD 5, PSA 153.96, QED 0.36
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1
InChIKey: WSBWKGLVMNROFG-MXBOTTGLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 559.69, ALogP 6.18, HBA 7, HBD 2, PSA 129.38, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: WBHRHYBKOQUDSY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 416.48, ALogP 5.19, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: TUSRERUKXUPBRS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 428.37, ALogP 4.91, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)c1
InChIKey: QTWYHVZMLOYEJO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 439.27, ALogP 4.65, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: JYGNHKASLKGALM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.38, ALogP 3.62, HBA 5, HBD 3, PSA 113.96, QED 0.6
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: WYZLGIYUCJALHS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 418.41, ALogP 3.66, HBA 5, HBD 3, PSA 113.96, QED 0.58
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)c(F)c2)c1
InChIKey: NLRPQUKGZAIETL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.36, ALogP 5.05, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: GNKPDTLLHLDJAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 496.36, ALogP 5.93, HBA 3, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1
InChIKey: UICVBQLZHYDRFV-BUHFOSPRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 386.41, ALogP 4.29, HBA 3, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: GPQYZRHYWVYERQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 414.51, ALogP 5.69, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C#N)c2)cc1
InChIKey: LKUZQEKSMQEKAF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 397.48, ALogP 5.36, HBA 3, HBD 2, PSA 81.99, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: WNLSVKZFBWYUJK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.49, ALogP 5.5, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): CSc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: FMFHSNSXBLLOOI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.56, ALogP 6.21, HBA 3, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(-c3nnn[nH]3)c2)cc1
InChIKey: HCQJFMNGGKWADJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 440.51, ALogP 4.67, HBA 5, HBD 3, PSA 112.66, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(N)=O)c2)cc1
InChIKey: VEFONVHVJDDMMN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 415.49, ALogP 4.59, HBA 3, HBD 3, PSA 101.29, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIKey: MNJICHWCAANLGD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 432.52, ALogP 5.51, HBA 4, HBD 2, PSA 76.66, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1
InChIKey: DLWLWMCCGRKQJV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 430.5, ALogP 5.12, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CCC(=O)O)c2)cc1
InChIKey: FPIGUABINNVQAW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 444.53, ALogP 5.51, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: AIRHKPZJXSEZPQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.5, ALogP 5.5, HBA 3, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): Cc1c(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cccc1C(=O)O
InChIKey: CFMBCSJMPLNAPY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 430.5, ALogP 5.5, HBA 3, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=O)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: NQTARZJORXXDGG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 446.5, ALogP 5.2, HBA 4, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cc(C(=O)O)ccc2F)cc1
InChIKey: UACVXKJQZHLBSB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 434.47, ALogP 5.33, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cc(C(=O)O)ccc2Cl)cc1
InChIKey: TUCBMPCHOGAYJH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 450.92, ALogP 5.84, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)O
InChIKey: HYEZSXAYSUJOCJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 430.5, ALogP 5.5, HBA 3, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)O
InChIKey: YWGAXYKSJZMNOV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 446.5, ALogP 5.2, HBA 4, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIKey: CWYXAKQSDNOGEN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 450.92, ALogP 5.84, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)c(C(=O)O)c2)cc1
InChIKey: SVYUAFUWPNVZBK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.37, ALogP 5.95, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: RXGNMJMSYCSRAM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in human HeLa cells assessed as inhibition of receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 450.92, ALogP 5.84, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: VEDWUOLNZCDPKO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 450.92, ALogP 5.84, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: ZPVLHIXUBYGNHP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in human HeLa cells assessed as inhibition of receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 446.5, ALogP 5.2, HBA 4, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: GNCJDPASBJYKID-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 430.5, ALogP 5.5, HBA 3, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(Br)ccc2C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: WSHVNYLDRAZCIO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 495.37, ALogP 5.95, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: NGPVBEGYGDKDJE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.5, ALogP 5.2, HBA 4, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)O
InChIKey: YLCDUXHFPWUNOF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.95, ALogP 6.15, HBA 3, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)c(C(=O)O)c2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: GNXYLFBWMJCUEM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 460.53, ALogP 5.5, HBA 4, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C)c(C(=O)O)c2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: RBVPPEQUHDIKIT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 444.53, ALogP 5.8, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2n1)NC1CCCCC1
InChIKey: ZWDOCPOQXVFFAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 259.31, ALogP 2.41, HBA 3, HBD 3, PSA 82.7, QED 0.77
Compound (SMILES): CC(=O)N1CCC(NC(=O)Nc2cnc3[nH]ccc3n2)CC1
InChIKey: OENWWNDSTLBVIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.34, ALogP 1.09, HBA 4, HBD 3, PSA 103.01, QED 0.77
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2n1)NC1CCCN(CC(F)(F)F)C1
InChIKey: UYLBPGPLLQBJGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 342.33, ALogP 2.11, HBA 4, HBD 3, PSA 85.94, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)Nc2cnc3[nH]ccc3n2)CC1
InChIKey: APGTVHPARWDUFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.39, ALogP 0.5, HBA 5, HBD 3, PSA 120.08, QED 0.75
Compound (SMILES): CC(=O)N1CCCC(NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: IEYUFXZBABQSID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 302.34, ALogP 1.09, HBA 4, HBD 3, PSA 103.01, QED 0.77
Compound (SMILES): N#CCC(=O)N1CCCC(NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: WXTLDISZUZFBBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 327.35, ALogP 0.98, HBA 5, HBD 3, PSA 126.8, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: ZNUDIRQIKWXZKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.39, ALogP 0.5, HBA 5, HBD 3, PSA 120.08, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: ZNUDIRQIKWXZKY-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 338.39, ALogP 0.5, HBA 5, HBD 3, PSA 120.08, QED 0.75