lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2[nH]cc(CC(NC(=O)OCc3cnc4ccccc4c3)C(=O)NCC3CC(Br)=NO3)c2c1
InChIKey: NWDXILRETBWCCR-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 expressed in Escherichia coli
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 580.44, ALogP 4.18, HBA 7, HBD 3, PSA 126.93, QED 0.27
Compound (SMILES): CNc1nc(-n2cc(CC3CCCC3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UVCPEXPHSCKQFM-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 430.47, ALogP -0.21, HBA 12, HBD 4, PSA 156.26, QED 0.41
Compound (SMILES): CNc1nc(-n2cc(CC3CCCCC3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AWIAIAVIESJHNP-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 444.5, ALogP 0.18, HBA 12, HBD 4, PSA 156.26, QED 0.41
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)C(C)CC
InChIKey: LRPAEQSZBXPQEO-SHDXVADDSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum recombinant PLM1
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 938.22, ALogP 7.92, HBA 10, HBD 7, PSA 209.11, QED 0.03
Compound (SMILES): CC(=O)NCC(Cc1ccccc1)c1ccccc1
InChIKey: CEAYQNJONWLLOB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 253.34, ALogP 3.15, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1cccc(C(CNC(C)=O)Cc2ccccc2)c1
InChIKey: AVPVPCXCBSANDG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 283.37, ALogP 3.16, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)C(C)CC
InChIKey: FNTNGIJJTFHYHB-MZTVDCNASA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum recombinant PLM1
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 825.06, ALogP 7.39, HBA 9, HBD 6, PSA 180.01, QED 0.04
Compound (SMILES): CC(=O)NCCC(c1ccccc1)c1ccccc1
InChIKey: BEQAMJVWYSBETG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 253.34, ALogP 3.34, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)C(C)CC
InChIKey: UFPOIPQBVDJPTG-ARQKCKHJSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum recombinant PLM1
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1051.38
Compound (SMILES): COc1cccc(C(CCNC(C)=O)c2ccccc2)c1
InChIKey: OJTOLFDTLADRFL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to MT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 283.37, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCC(=O)NCCC(c1ccccc1)c1cccc(OC)c1
InChIKey: UBHZOCWVPQNOBM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 297.4, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)OCCC)cc2)cc1)C(C)CC
InChIKey: QXDJJMAFMVDQQV-SSRYPQIASA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum recombinant PLM1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 867.14, ALogP 5.53, HBA 10, HBD 7, PSA 227.28, QED 0.04
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OCCC)cc2)cc1)C(C)CC
InChIKey: NDZDPLMDTMLBIJ-KDVFXEFXSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum recombinant PLM1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 967.26, ALogP 7.1, HBA 11, HBD 7, PSA 239.59, QED 0.03
Compound (SMILES): Oc1c(Br)cc(Br)cc1Br
InChIKey: BSWWXRFVMJHFBN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.8, ALogP 3.68, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): BrCC(Br)C1CCC(Br)C(Br)C1
InChIKey: PQRRSJBLKOPVJV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.8, ALogP 4.47, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): CNc1nc(-c2cn(Cc3ccccc3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UUGLTPWFMHMLIW-KHTYJDQRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 438.45, ALogP -0.21, HBA 12, HBD 4, PSA 156.26, QED 0.32
Compound (SMILES): CNc1nc(-c2cn(Cc3cccc(OC)c3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DDQQKJAAJWVZAV-VGKBRBPRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 468.47, ALogP -0.21, HBA 13, HBD 4, PSA 165.49, QED 0.28
Compound (SMILES): CCC(=O)NCC(Cc1ccccc1)c1cccc(OC)c1
InChIKey: DMVCVXDOIUIWDX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 297.4, ALogP 3.55, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(=O)NC/C(=C\c1ccccc1)c1ccccc1
InChIKey: VIAPBZYGIMAGQP-SFQUDFHCSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 251.33, ALogP 3.36, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(=O)NC/C(=C/c1ccccc1)c1ccccc1
InChIKey: VIAPBZYGIMAGQP-ATVHPVEESA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 251.33, ALogP 3.36, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)C(C)CC
InChIKey: KBCMNHBVNAHCTG-CYDSXYMQSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum recombinant PLM1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1024.32
Compound (SMILES): CCCC(=O)NCCC(c1ccccc1)c1cccc(OC)c1
InChIKey: MNMQPNNPSHIDEI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 311.43, ALogP 4.13, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)NC3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: SPEFJYZGXZENAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 440.37, ALogP 6.12, HBA 3, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)Nc3ccccc3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: CSLWBVUNYDJLBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 434.33, ALogP 6.31, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): CNc1nc(-c2cn(Cc3cccc(Cl)c3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DJQKAKFNNBFTLQ-KHTYJDQRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 472.89, ALogP 0.44, HBA 12, HBD 4, PSA 156.26, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(-n4ccnn4)nc32)[C@H](O)[C@@H]1O
InChIKey: VWGHFBMIRAPKSQ-AEISUSGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 389.38, ALogP -1.8, HBA 12, HBD 4, PSA 165.13, QED 0.39
Compound (SMILES): CCC(=O)NCCc1cccc(Cc2ccccc2)c1
InChIKey: LYFVZZBFUOXIGL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 267.37, ALogP 3.35, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COc1ccc(Cc2ccccc2)c(CCNC(C)=O)c1
InChIKey: PTSBKKMDLCDTQY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 283.37, ALogP 2.96, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)C(C)CC
InChIKey: RNIDAYMXGCIYFM-ZGAURXLBSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum recombinant PLM1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 967.22, ALogP 6.4, HBA 11, HBD 8, PSA 238.21, QED 0.03
Compound (SMILES): CC(=O)NCC=C(c1ccccc1)c1ccccc1
InChIKey: ODZDHRHIPUCJAG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 251.33, ALogP 3.25, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)C(C)CC
InChIKey: ANDFYSNGCMZLQG-OMVKNPSUSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum recombinant PLM1
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1009.3
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)C(C)CC
InChIKey: BAFMARVIPPIEQR-RYEJLEHRSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum recombinant PLM1
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1166.52
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: LPEPZZAVFJPLNZ-SFHVURJKSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): CCCCc1cn(-c2nc(NC)c3ncn([C@@H]4O[C@H](C(=O)NCC)[C@@H](O)[C@H]4O)c3n2)nn1
InChIKey: KKMQZSVEHSFONP-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 445.48, ALogP -0.45, HBA 12, HBD 4, PSA 165.13, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(-n4cc(-c5ccccn5)nn4)nc32)[C@H](O)[C@@H]1O
InChIKey: RKEDXKOLJCMJFR-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 466.46, ALogP -0.73, HBA 13, HBD 4, PSA 178.02, QED 0.28
Compound (SMILES): O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1cnc2ccccc2c1
InChIKey: FDWIPZHANLQVMF-RDJZCZTQSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 expressed in Escherichia coli
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 461.32, ALogP 2.95, HBA 6, HBD 1, PSA 93.12, QED 0.74
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccccc1
InChIKey: MRULUIQNANUWTK-ROUUACIJSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 expressed in Escherichia coli
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 476.33, ALogP 2.84, HBA 6, HBD 3, PSA 109.25, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)NCN2CCC(c3ccccc3)CC2)c1
InChIKey: ALZFDRFMVFNHJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]7-OH-PIPAT from human D2L receptor expressed in HEK293 cell membrane
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 308.42, ALogP 3.56, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): COc1ccccc1C1CCN(CNC(=O)c2cccc(C)c2)CC1
InChIKey: LAFUMJMKVVCEGP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 338.45, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1cccc(C(=O)NCN2CCC(c3nccs3)CC2)c1
InChIKey: ATPINSKUJGBMGW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 315.44, ALogP 3.02, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COc1cc(C(=O)NCCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: DSRWIKGFKWYMAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 9.76 nM (pChEMBL 8.010000228881836)
Descriptors: MW 534.66, ALogP 4.96, HBA 7, HBD 3, PSA 110.81, QED 0.21
Compound (SMILES): CSc1cccc(NC(=O)CN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIKey: QZGWOPNJRPKEEM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.48, ALogP 2.86, HBA 4, HBD 1, PSA 59.28, QED 0.51
Compound (SMILES): CCc1cccc(NC(=O)CN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIKey: OZDLVPUROGGHOL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 339.44, ALogP 2.7, HBA 3, HBD 1, PSA 59.28, QED 0.67
Compound (SMILES): NNc1c2c(nc3ccccc13)CCCC2
InChIKey: DUEMTPVZWKGXAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 213.28, ALogP 2.4, HBA 3, HBD 2, PSA 50.94, QED 0.56
Compound (SMILES): [O-][n+]1ccccc1C1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: ZVQFIPZZZFFFAW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 308.38, ALogP 2.58, HBA 3, HBD 1, PSA 58.86, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)NCN2CCC(c3ccccn3)CC2)c1
InChIKey: MJWBNONYVUDZCQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 309.41, ALogP 2.96, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccc3)CC2)c1
InChIKey: ZMEYWYCGMCZGRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 308.42, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccc3C#N)CC2)c1
InChIKey: QYZNMIXMUJRKLL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 333.44, ALogP 3.68, HBA 3, HBD 1, PSA 56.13, QED 0.93
Compound (SMILES): COc1cc(C(=O)NCCCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: PRXVIQMGMOKJKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 548.68, ALogP 5.35, HBA 7, HBD 3, PSA 110.81, QED 0.18
Compound (SMILES): O=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1cccc(-c2ccccc2)c1
InChIKey: KOXLFTJDAMGBMD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 387.48, ALogP 3.81, HBA 3, HBD 1, PSA 59.28, QED 0.54
Compound (SMILES): O=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: IBDHPBPCEWJPJT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.28, ALogP 3.44, HBA 3, HBD 1, PSA 59.28, QED 0.65
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1C(F)F
InChIKey: GNFQEPUBHMMSPE-QJPDEEHLSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]1,25-dihydroxyvitamin D3 from human VDR by HAP assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.65, ALogP 7.23, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): Oc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: CBDXXUZXRDBOGH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Agonist activity at rat D4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 309.37, ALogP 1.99, HBA 5, HBD 2, PSA 68.28, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccc3F)CC2)c1
InChIKey: FYWPKEHMBJSBIK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 326.42, ALogP 3.95, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccc3C)CC2)c1
InChIKey: NHQAFLBBFNUIGF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 322.45, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COc1cc(C(=O)NCCCCCCCCC(=O)NNc2c3c(cc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: XYJPAVSBBNRJDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 561.72, ALogP 6.35, HBA 6, HBD 3, PSA 97.92, QED 0.15
Compound (SMILES): COc1cc(CCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: ZIHQIMALTYQRGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 435.52, ALogP 4.22, HBA 6, HBD 2, PSA 81.71, QED 0.52
Compound (SMILES): O=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1cccc(Cl)c1Cl
InChIKey: OCXMODMOCLTXOM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.28, ALogP 3.44, HBA 3, HBD 1, PSA 59.28, QED 0.65
Compound (SMILES): COc1cccc(C)c1NC(=O)CN1CCC(c2cccc[n+]2[O-])CC1
InChIKey: YIKZHUAXGQSKCC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 355.44, ALogP 2.46, HBA 4, HBD 1, PSA 68.51, QED 0.66
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC(F)(F)C(O)(CC)CC)=CC[C@@H]23)C[C@@H](O)C[C@@H]1C(F)F
InChIKey: CUKDGTJRZFQGCK-HBXJJCJFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]1,25-dihydroxyvitamin D3 from human VDR by HAP assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.67, ALogP 8.17, HBA 2, HBD 2, PSA 40.46, QED 0.24
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1C(F)F
InChIKey: JHEXIWJRXZGBMA-AFLZJIMUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]1,25-dihydroxyvitamin D3 from human VDR by HAP assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 494.71, ALogP 7.38, HBA 3, HBD 2, PSA 49.69, QED 0.31
Compound (SMILES): COc1ccccc1C1CCN(CC(=O)Nc2cccc(C)c2)CC1
InChIKey: WNDADDXKRMDNSK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 338.45, ALogP 3.82, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3cccc(F)c3)CC2)c1
InChIKey: JTICGVUFQRFTMJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 326.42, ALogP 3.95, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(NCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(OC(F)(F)F)c(Cl)c1
InChIKey: LVEQBMOMLJYAIK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 429.83, ALogP 3.44, HBA 4, HBD 1, PSA 68.51, QED 0.58
Compound (SMILES): O=C(NCN1CCC(c2cccc[n+]2[O-])CC1)c1cc(Cl)cc(Cl)c1
InChIKey: QFZNWAQMGYZBOO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 380.27, ALogP 3.19, HBA 3, HBD 1, PSA 59.28, QED 0.65
Compound (SMILES): Cc1cc(C)cc(NC(=O)CN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIKey: ZDCZMCHOLDXSQV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 339.44, ALogP 2.75, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CN1CCC(c2cccc[n+]2[O-])CC1
InChIKey: APIXWEBCJZXAKC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 404.31, ALogP 3.21, HBA 3, HBD 1, PSA 59.28, QED 0.63
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](C)c1ccc(Br)cc1)C1CCCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: OLQGYESZUNMFCC-KMAVCZJNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 705.72, ALogP 3.99, HBA 7, HBD 7, PSA 191.19, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)N[C@H](C)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: LJZUOIBSYJRCOZ-RYCFVGSHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 653.79, ALogP 2.42, HBA 8, HBD 7, PSA 204.08, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)N[C@@H](C)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: LJZUOIBSYJRCOZ-KMAVCZJNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 653.79, ALogP 2.42, HBA 8, HBD 7, PSA 204.08, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: XOPHHKQWDWBCDG-DCSNJQJVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 729.7, ALogP 3.35, HBA 8, HBD 8, PSA 211.42, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: WBAKUPSUHRKONA-MNAPGUCWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 722.71, ALogP 1.67, HBA 8, HBD 10, PSA 253.09, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: MGDHZAAGZWEIJU-CCMRYFRJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 680.63, ALogP 1.28, HBA 8, HBD 8, PSA 234.28, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: RXTVQIZDVTYZLH-DLMOMKDTSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 752.74, ALogP 4.13, HBA 7, HBD 8, PSA 206.98, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: BGBJLVHKOHYLME-MNAPGUCWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 723.7, ALogP 1.85, HBA 8, HBD 9, PSA 246.31, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: UDBRERAFHAOQBV-RYCFVGSHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 714.69, ALogP 3.04, HBA 8, HBD 7, PSA 204.08, QED 0.05
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3cccc(O)c3)CC2)c1
InChIKey: TWEGSACJJWGSJO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.42, ALogP 3.52, HBA 3, HBD 2, PSA 52.57, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)cc1C(F)(F)F
InChIKey: YMVZMGBAIVJFFD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 393.41, ALogP 3.21, HBA 3, HBD 1, PSA 59.28, QED 0.64
Compound (SMILES): COc1cc(CCC(=O)NCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: LHUNFEXUROHDNV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 492.58, ALogP 3.33, HBA 7, HBD 3, PSA 110.81, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)CN2CCC(c3cccc[n+]3[O-])CC2)ccc1F
InChIKey: VZHQOXMYBUGXHZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 343.4, ALogP 2.59, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): Cc1cc(F)ccc1NC(=O)CN1CCC(c2cccc[n+]2[O-])CC1
InChIKey: MYDLUAXWIJFAIL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 343.4, ALogP 2.59, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccc(O)cc3)CC2)c1
InChIKey: JSBFBUOGZBXOJH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 324.42, ALogP 3.52, HBA 3, HBD 2, PSA 52.57, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1
InChIKey: JFCDMGGMCUKHST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.41, ALogP 3.21, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1ccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)cc1C
InChIKey: HMKYJIGBLUGENS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 339.44, ALogP 2.5, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): COc1cc(CCC(=O)NCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: XYQHDYWZDYRZLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 506.6, ALogP 3.72, HBA 7, HBD 3, PSA 110.81, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCC(c2cccc[n+]2[O-])CC1
InChIKey: KIGOSDKCDOQDSJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 370.41, ALogP 2.35, HBA 5, HBD 1, PSA 102.42, QED 0.38
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCC(c2cccc[n+]2[O-])CC1
InChIKey: MARFLGJIKBEUMP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.44, ALogP 2.75, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): Nc1nc2[nH]cnc2c(=O)[nH]1
InChIKey: UYTPUPDQBNUYGX-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Binding affinity to calf recombinant PNP Phe200Trp mutant expressed in Escherichia coli BL21 (DE3) by fluorimetric titration analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 151.13, ALogP -0.77, HBA 4, HBD 3, PSA 100.45, QED 0.46
Compound (SMILES): O=c1[nH]c(=O)c2nc[nH]c2[nH]1
InChIKey: LRFVTYWOQMYALW-UHFFFAOYSA-N
Target: Guanine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T3
Assay: Inhibition of GDA by colorimetric assay
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 152.11, ALogP -1.06, HBA 3, HBD 3, PSA 94.4, QED 0.45
Compound (SMILES): Sc1ncnc2nc[nH]c12
InChIKey: GLVAUDGFNGKCSF-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Binding affinity to Mycobacterium tuberculosis purine nucleoside phosphorylase by spectrophotometric analysis
Measurement: Kd = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 152.18, ALogP 0.64, HBA 4, HBD 2, PSA 54.46, QED 0.43
Compound (SMILES): O=c1[nH]c(=S)c2nc[nH]c2[nH]1
InChIKey: RJOXFJDOUQJOMQ-UHFFFAOYSA-N
Target: UDP-glucose 6-dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70199
Assay: Inhibition of UDPGDH in rat hepatocytes after 20 to 120 secs by UV/Vis spectrophotometric analysis
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 168.18, ALogP 0.31, HBA 3, HBD 3, PSA 77.33, QED 0.5
Compound (SMILES): Cc1cc(Cl)cc(C)c1NC(=O)CN1CCC(c2ccccn2)CC1
InChIKey: NHAFVARZNICDHJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 357.88, ALogP 4.17, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): COc1cc(C(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: ORHYETPDBZUFJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 407.47, ALogP 3.9, HBA 6, HBD 2, PSA 81.71, QED 0.6
Compound (SMILES): O=C(NCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(F)c(Cl)c1
InChIKey: ZVSOWMNNIZXYIX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.82, ALogP 2.68, HBA 3, HBD 1, PSA 59.28, QED 0.67
Compound (SMILES): COc1cc(CCC(=O)NCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: IOOCYIJIKUOHFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 520.63, ALogP 4.11, HBA 7, HBD 3, PSA 110.81, QED 0.24
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)CN2CCC(c3cccc[n+]3[O-])CC2)c1Cl
InChIKey: JJCLIJPUGZLKAK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.3, ALogP 3.75, HBA 3, HBD 1, PSA 59.28, QED 0.63
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CN1CCC(c2cccc[n+]2[O-])CC1
InChIKey: SVRKQKCVWJASKF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 359.86, ALogP 3.1, HBA 3, HBD 1, PSA 59.28, QED 0.67
Compound (SMILES): COc1cc(C(=O)NCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: OFCBHLPUPDOGOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 464.52, ALogP 3.01, HBA 7, HBD 3, PSA 110.81, QED 0.44
Compound (SMILES): O=C(CN1CCC(c2ccccn2)CC1)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: YNIDFKZVSRNLCJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 398.72, ALogP 4.86, HBA 3, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): Cc1cc(C)cc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIKey: CDRAQANNDDQYBM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 339.44, ALogP 2.5, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): COc1cc(CCC(=O)NCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: UZTWTDUISHKFGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 534.66, ALogP 4.5, HBA 7, HBD 3, PSA 110.81, QED 0.22
Compound (SMILES): O=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1ccc(F)cc1F
InChIKey: AZWFLBHOULILFW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 347.37, ALogP 2.42, HBA 3, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): O=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1ccc(F)cc1C(F)(F)F
InChIKey: JQDOXCGVYKSXMG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 397.37, ALogP 3.3, HBA 3, HBD 1, PSA 59.28, QED 0.49
Compound (SMILES): COc1cc(C(=O)NCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: HHOZIIJUOGFCKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.55, ALogP 3.4, HBA 7, HBD 3, PSA 110.81, QED 0.4
Compound (SMILES): CCc1cccc(C)c1NC(=O)CN1CCC(c2ccccn2)CC1
InChIKey: JJKSMCTVAAPVHQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.47, ALogP 3.77, HBA 3, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): COc1cccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1C
InChIKey: XYDAZYYNABDKSL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 355.44, ALogP 2.2, HBA 4, HBD 1, PSA 68.51, QED 0.66
Compound (SMILES): COc1cc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)ccc1Cl
InChIKey: BRFQMZIDDPTDFT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.86, ALogP 2.55, HBA 4, HBD 1, PSA 68.51, QED 0.64
Compound (SMILES): O=C(CN1CCC(c2cccc[n+]2[O-])CC1)NC1CCCCC1
InChIKey: OHBIXTVXXPTCEU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 317.43, ALogP 1.95, HBA 3, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): Nc1nc(O)c2[nH]nnc2n1
InChIKey: LPXQRXLUHJKZIE-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assays for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 and 705 loci. (Class of assay: confirmatory) [Related pubchem assays: 910, 931, 925, 930 ]
Measurement: Potency = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 152.12, ALogP -0.96, HBA 6, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)CN1CCC(c2ccccn2)CC1
InChIKey: BTVJEXMGRNQBPG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 343.86, ALogP 3.86, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): COc1cccc(C)c1NC(=O)CN1CCC(c2ccccn2)CC1
InChIKey: SLFFKYMTBLWEDA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.44, ALogP 3.22, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): COc1cc(CCC(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: HZEYALYZZKPABJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 548.68, ALogP 4.89, HBA 7, HBD 3, PSA 110.81, QED 0.19
Compound (SMILES): O=C(NCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc2ccccc2c1
InChIKey: XZBORRULSIAHDN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 361.45, ALogP 3.04, HBA 3, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): COc1cc(C(=O)NCCCCCCCC(=O)NN)cc(OC)c1OC
InChIKey: FYSAUIXFSZWYTB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 367.45, ALogP 1.77, HBA 6, HBD 3, PSA 111.91, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3cccc(C#N)n3)CC2)c1
InChIKey: DVXATEVHXAIZBB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 334.42, ALogP 3.08, HBA 4, HBD 1, PSA 69.02, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccc(O)cn3)CC2)c1
InChIKey: QGVGDGLZEJEHMD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 325.41, ALogP 2.91, HBA 4, HBD 2, PSA 65.46, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3nccs3)CC2)c1
InChIKey: YJDOUUFJTRPKOU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 315.44, ALogP 3.27, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=C(NCN1CCC(c2cccc[n+]2[O-])CC1)c1cnccc1Cl
InChIKey: IYGUDGGOAHOKIB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 346.82, ALogP 1.94, HBA 4, HBD 1, PSA 72.17, QED 0.68
Compound (SMILES): O=C(NCN1CCC(c2cccc[n+]2[O-])CC1)c1ccccn1
InChIKey: VFGRFTWIKUUJJT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 312.37, ALogP 1.28, HBA 4, HBD 1, PSA 72.17, QED 0.68
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: NFVPESCFFWEAEU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.33, ALogP 5.53, HBA 4, HBD 1, PSA 76.37, QED 0.45
Compound (SMILES): O=C(NCN1CCC(c2cccc[n+]2[O-])CC1)c1ccccc1
InChIKey: LAXKCPNSFLFAIY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 311.38, ALogP 1.89, HBA 3, HBD 1, PSA 59.28, QED 0.69