lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(c1ccc2c(c1)CCO2)N(c1ncc(-c2ccc(OCCN4CCCC4)cc2)cn1)CC3
InChIKey: ARHUEIJTBOZVJC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 557.7, ALogP 6.19, HBA 6, HBD 1, PSA 66.51, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3c[nH]c4cccc2c34)cc1Cl)c1ccccc1-c1ccccc1
InChIKey: JNSQIWLYPGSEFI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptors expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 506.01, ALogP 7.33, HBA 2, HBD 2, PSA 65.2, QED 0.27
Compound (SMILES): C[C@H]1CN(O)C(=O)[C@H]1N
InChIKey: SKYSFPFYQBZGDC-IMJSIDKUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 130.15, ALogP -0.82, HBA 3, HBD 2, PSA 66.56, QED 0.42
Compound (SMILES): CCOC(=O)CCCCO/N=C(\c1ccccc1)c1cccnc1
InChIKey: MXKKRBZHGZCYCV-XUTLUUPISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 326.4, ALogP 3.58, HBA 5, HBD 0, PSA 60.78, QED 0.31
Compound (SMILES): COc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1OC
InChIKey: DQBJCYDEYXHIFJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 506.56, ALogP 5.52, HBA 7, HBD 1, PSA 81.73, QED 0.34
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(Cc3ccccc3)c(O)cc(O)c12
InChIKey: ZOLGXZAWSRQLNJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 344.37, ALogP 4.46, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(Cc3ccccc3)c(O)c12
InChIKey: JMNAZOAGHJKBGQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 344.37, ALogP 4.46, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CN2CCc3c(sc4c3C(c3ccccc3Cl)=NC(C)c3nnc(C)n3-4)C2)c1
InChIKey: DNRNTTDVQRLAPY-AESNPLDJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 722.32, ALogP 7.66, HBA 11, HBD 0, PSA 107.09, QED 0.06
Compound (SMILES): CCOC(=O)CCCCO/N=C(\c1ccc(CN2CCc3c(sc4c3C(c3ccccc3Cl)=NC(C)c3nnc(C)n3-4)C2)cc1)c1cccnc1
InChIKey: HQHPTNLIXCXDMV-AESNPLDJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 722.31, ALogP 7.66, HBA 11, HBD 0, PSA 107.09, QED 0.06
Compound (SMILES): NCCNC(=O)c1c2c(c3c(O)c4ccccc4c4ncnc1c34)=N[C@H]1CCCC[C@H]1N2
InChIKey: WDYQSAPKHJAPBL-LSDHHAIUSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 1
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428.5, ALogP 2.41, HBA 7, HBD 4, PSA 125.52, QED 0.29
Compound (SMILES): NCCNC(=O)c1c2c(c3c(O)c4ccccc4c4ncnc1c34)=N[C@@H]1CCCC[C@H]1N2
InChIKey: WDYQSAPKHJAPBL-HUUCEWRRSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 1
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 428.5, ALogP 2.41, HBA 7, HBD 4, PSA 125.52, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: BTBRIBNOCKJURD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 508.25, ALogP 5.3, HBA 4, HBD 0, PSA 41.37, QED 0.48
Compound (SMILES): CC(=O)Nc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: QNPNXBNOXXNSGL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 312.76, ALogP 4.22, HBA 3, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): COc1ccc2cc(S(N)(=O)=O)n(C)c2c1
InChIKey: OWXSJPJWTHCRRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 240.28, ALogP 0.83, HBA 4, HBD 1, PSA 74.32, QED 0.84
Compound (SMILES): Cc1nccn1Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: XLQVBCBFSNNDIK-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 597.16, ALogP 3.98, HBA 6, HBD 2, PSA 82.5, QED 0.32
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2ccnc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: BVTKLQRLIKZFNA-LOYHVIPDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (MC1R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 583.14, ALogP 3.68, HBA 6, HBD 2, PSA 82.5, QED 0.33
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CNc2nc(C(F)(F)F)nc3c2CCCC3)cc1
InChIKey: IKHFLZRTPHICQG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Antagonist activity at angiotensin 2 receptor
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 427.43, ALogP 5.35, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): O=S(=O)(NCCN1CC(CNC2CCCc3ccc(Cl)cc3C2)C1)c1cccc2ccccc12
InChIKey: JIEXAWQYFXKUHL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 498.09, ALogP 4.24, HBA 4, HBD 2, PSA 61.44, QED 0.46
Compound (SMILES): COc1ccc2c(c1OC)CC(NCC1CN(CCNS(=O)(=O)c3cccc4ccccc34)C1)CCC2
InChIKey: KWTSCJCXCQYOFR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 523.7, ALogP 3.6, HBA 6, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2C)CCNC3
InChIKey: YZZGMPVDMKVAIZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.91, ALogP 3.85, HBA 6, HBD 1, PSA 55.1, QED 0.69
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: IRZVHDLBAYNPCT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=C(c1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1)N1CCc2ccccc21
InChIKey: PDBBHWHTQRCWFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was measured in vivo for its binding affinity at 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 407.52, ALogP 4.93, HBA 2, HBD 1, PSA 39.34, QED 0.52
Compound (SMILES): NCCNC(=O)c1c2c(c3c(O)c4ccccc4c4ncnc1c34)=NCCN2
InChIKey: VXGJDYBLBWXYBM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 1
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 374.4, ALogP 1.09, HBA 7, HBD 4, PSA 125.52, QED 0.31
Compound (SMILES): Cc1c(C(=O)Nn2cccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: MPMYGOPKSVDYCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 490.19, ALogP 6.1, HBA 4, HBD 1, PSA 51.85, QED 0.38
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCS3
InChIKey: RFRAMVDLVRFQPK-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 411.55, ALogP 4.15, HBA 5, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCS3
InChIKey: RGBZBUUBQUSTAD-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 393.56, ALogP 4.02, HBA 5, HBD 1, PSA 49.57, QED 0.61
Compound (SMILES): O=C(O)COc1ccc(C(=O)Nc2nc(-c3ccccc3)ns2)cc1
InChIKey: JZAHMVTXFHMSNE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 355.38, ALogP 2.92, HBA 6, HBD 2, PSA 101.41, QED 0.7
Compound (SMILES): CC(=O)Oc1ccc2cc(S(N)(=O)=O)[nH]c2c1
InChIKey: PVADFLKUTAKXIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 254.27, ALogP 0.74, HBA 4, HBD 2, PSA 102.25, QED 0.61
Compound (SMILES): Oc1nc2ccccc2n2nnnc12
InChIKey: SECOVEPJEIBBPV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its binding affinity towards strychnine - insensitive glycine site of NMDA receptor in presence of [3H]- Gly
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 187.16, ALogP 0.38, HBA 6, HBD 1, PSA 76.2, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc(N3CC(O)c4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1OC
InChIKey: XPBFRIDYBWUREV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 522.56, ALogP 5.01, HBA 8, HBD 2, PSA 101.96, QED 0.33
Compound (SMILES): CC(C)c1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIKey: BOJMCFBYUARCKJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 296.32, ALogP 3.99, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: SOBBJOLUFXBEDA-ROJLCIKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 600.21, ALogP 4.42, HBA 5, HBD 2, PSA 67.92, QED 0.4
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: JOOPNFJVFRUCMV-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 586.18, ALogP 4.03, HBA 5, HBD 2, PSA 67.92, QED 0.42
Compound (SMILES): O=CNc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: JPHKDUYQNMPCRA-UNMCSNQZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 453.58, ALogP 4.53, HBA 5, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CNc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: OZTVZSHZOQCELD-UNMCSNQZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 421.61, ALogP 4.87, HBA 5, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CN(CC(=O)O)C(=S)c1cccc2ccccc12
InChIKey: WBZXNEAUUURWCZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of bovine lens aldose reductase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 259.33, ALogP 2.53, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): N[C@@H]1CCCC[C@H]1NC(=O)c1c2c(c3c(O)c4ccccc4c4ncnc1c34)=N[C@H]1CCCC[C@@H]1N2
InChIKey: WZNQIZZZHGHTTJ-YRXWBPOGSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 1
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 482.59, ALogP 3.72, HBA 7, HBD 4, PSA 125.52, QED 0.25
Compound (SMILES): Cn1ccnc1Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: RWTMNYHSAGVTRQ-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 597.16, ALogP 3.75, HBA 6, HBD 2, PSA 82.5, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1ccc(CNc2nc(C(F)(F)F)nc3c2CCCC3)cc1)C(F)(F)F
InChIKey: FENHKXVPGQPENW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Antagonist activity at angiotensin 2 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 530.49, ALogP 5.91, HBA 5, HBD 2, PSA 83.98, QED 0.39
Compound (SMILES): CCCN(CCC)C1CCC(=C(C#Cc2ccccc2)C#Cc2ccccc2)CC1
InChIKey: DVRQBYGOXHPKHC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on High Affinity Site of Dopamine receptor D2L
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 395.59, ALogP 6.45, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): CCCN(CCC)C1CCC(=C(C#C[Si](C)(C)C)C#C[Si](C)(C)C)CC1
InChIKey: UKMLUIQURILEME-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on High Affinity Site of Dopamine receptor D2L
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 387.76
Compound (SMILES): CC(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: FHQYCPGXTQGPMU-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 467.61, ALogP 4.92, HBA 5, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: YRJUBNPQVCFUBR-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Compound was tested ex vivo for inhibition against purified choline kinase obtained from yeast
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 452.65, ALogP 4.28, HBA 2, HBD 0, PSA 14.24, QED 0.35
Compound (SMILES): COc1cccc2c1C1CCN(CCCN3C(=O)c4ccccc4S3(=O)=O)C[C@H]1C2
InChIKey: KAOMAOPHBDZGKV-QNSVNVJESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 426.54, ALogP 2.89, HBA 5, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: OUUMPVSFLSOGJZ-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 365.52, ALogP 3.66, HBA 5, HBD 1, PSA 44.29, QED 0.85
Compound (SMILES): c1ccc(CCN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DIJPZEMOTICHOE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 399.58, ALogP 6.14, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): C#CC(C#C)=C1CCC(N(CCC)CCC)CC1
InChIKey: CFCGTXOJJUJIIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on High Affinity Site of Dopamine receptor D2L
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 243.39, ALogP 3.61, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: SDEMLBRQGBKSTH-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 537.69, ALogP 3.79, HBA 6, HBD 3, PSA 114.87, QED 0.29
Compound (SMILES): CCCN(CCC)C1CC=C(C#Cc2ccccc2)CC1
InChIKey: QQFDMLZEFWKHHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity was tested on High Affinity Site of Dopamine receptor D2L
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 281.44, ALogP 4.64, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3c(S(=O)(=O)O)[nH]c4cccc2c34)cc1Cl)c1ccccc1-c1ccccc1
InChIKey: BSYJKVFQOQUJQQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptors expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 586.07, ALogP 6.58, HBA 4, HBD 3, PSA 119.57, QED 0.2
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3c(S(=O)(=O)O)[nH]c4cccc2c34)cc1)c1ccccc1-c1ccccc1
InChIKey: AUWVYYFTMWCNTN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptors expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 551.62, ALogP 5.93, HBA 4, HBD 3, PSA 119.57, QED 0.23
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3c(Cl)[nH]c4cccc2c34)cc1)c1ccccc1-c1ccccc1
InChIKey: LCWGFXLERWCYTN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptors expressed in HEK293 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 506.01, ALogP 7.33, HBA 2, HBD 2, PSA 65.2, QED 0.27
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(N)cc1
InChIKey: KOGNIUYGXIIRNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 444.37, ALogP 4.87, HBA 5, HBD 2, PSA 76.18, QED 0.56
Compound (SMILES): O=C1C[C@H](O)CC(CCc2ccc(Cl)c3cc(Cl)ccc23)O1
InChIKey: CFDKIOXRIIIRNK-PZORYLMUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 339.22, ALogP 4.15, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Cc1cc(Cl)c(CCC2C[C@@H](O)CC(=O)O2)c2cc(Cl)ccc12
InChIKey: SRYPHCHHXWZMKS-PZORYLMUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 353.25, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): COc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)cc1
InChIKey: DBPFEQBWBBWGBL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 474.56, ALogP 5.72, HBA 5, HBD 1, PSA 63.27, QED 0.36
Compound (SMILES): Clc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1
InChIKey: VPCHRIWMGQQHKZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 480.96, ALogP 6.16, HBA 5, HBD 1, PSA 63.27, QED 0.33
Compound (SMILES): CCOC(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: KALVMJJXXTWNQX-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 497.64, ALogP 5.53, HBA 6, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc2c(c1)N1CCNCC1CC2
InChIKey: SLJVNPOUWPQHPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Intrinsic affinity towards serotonin receptor from rat frontal cortex by displacement of [3H]5-HT
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 256.27, ALogP 2.43, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): Brc1ccc(C(OCCC2CCN(CCCc3ccccc3)CC2)c2ccc(Br)cc2)cc1
InChIKey: YOYPNARDKFMVGY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 571.4, ALogP 8.05, HBA 2, HBD 0, PSA 12.47, QED 0.24
Compound (SMILES): CCCCC(C)(C)CN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: JWEKMVPNQIFETE-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 593.79, ALogP 5.21, HBA 6, HBD 3, PSA 114.87, QED 0.21
Compound (SMILES): CCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: WYESQGRQMVSACX-VSGBNLITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 531.1, ALogP 3.99, HBA 4, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): CN(C)c1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: HTKKGEMBSUPOHN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.77, ALogP 4.33, HBA 3, HBD 1, PSA 36.36, QED 0.76
Compound (SMILES): CCc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: JMNUTZOSJRWPSH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.76, ALogP 4.82, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CCCC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NC(C)c3nnc(C)n3-4)C2)c1
InChIKey: ZXPMFEWALYTDGZ-ZOJZNMBWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 778.38, ALogP 8.01, HBA 11, HBD 0, PSA 124.16, QED 0.05
Compound (SMILES): Cc1noc(CCc2c(-c3ccccc3)c(O)nc3cc(Cl)ccc23)n1
InChIKey: FSQPWURIVLVIDR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 365.82, ALogP 4.74, HBA 5, HBD 1, PSA 72.04, QED 0.57
Compound (SMILES): Cc1cc(C)c2ccc(Cl)cc2c1CCC1C[C@@H](O)CC(=O)O1
InChIKey: FUQMTWMTRYCUOK-GICMACPYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.83, ALogP 4.11, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc2ccc(O)cc2[nH]1
InChIKey: OHFUBHXDAHSMBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 212.23, ALogP 0.52, HBA 3, HBD 3, PSA 96.18, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cc2cc(O)ccc2[nH]1
InChIKey: ANAPLLWRANGSPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 212.23, ALogP 0.52, HBA 3, HBD 3, PSA 96.18, QED 0.64
Compound (SMILES): Cc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1
InChIKey: CQGOCTBZUHLIEX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 460.54, ALogP 5.81, HBA 5, HBD 1, PSA 63.27, QED 0.37
Compound (SMILES): CCOC(=O)c1cc(=O)c2ccccc2o1
InChIKey: CJVFJZNWXDFXHF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.97, HBA 4, HBD 0, PSA 56.51, QED 0.72
Compound (SMILES): c1ccc2c(c1)-c1cccc3cccc-2c13
InChIKey: GVEPBJHOBDJJJI-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 202.26, ALogP 4.49, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Oc2ccccc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: DZKFKZCCUIAMEG-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 595.14, ALogP 5.22, HBA 5, HBD 2, PSA 73.91, QED 0.29
Compound (SMILES): N=C(NN)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: WAGSVBQORBUSNE-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory effect against bovine thrombin
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 550.69, ALogP 2.04, HBA 6, HBD 5, PSA 157.48, QED 0.12
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)o2)cc1
InChIKey: BQMGHRJGOJVEFU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (Phosphodiesterase) from human corpus cavernosum
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 591.62, ALogP 6.14, HBA 6, HBD 3, PSA 134.1, QED 0.2
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: WROAGIKDBNSCJU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 436.86, ALogP 4.44, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: RXXQRMSOXJMVBN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: ZYQMTELMKXLVHN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): O=C1C[C@H](O)CC(CCc2c(Cl)cc(Cl)c3ccc(Cl)cc23)O1
InChIKey: FBQKLQQRNHLVNX-NFJWQWPMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 373.66, ALogP 4.8, HBA 3, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CC[C@H]2CC[C@H](Nc3ncccn3)CC2)CC1
InChIKey: HWSOAPGUROKPOX-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.55, ALogP 3.67, HBA 6, HBD 1, PSA 53.52, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccccc2)ccc1N/N=C(/S)NCc1ccccc1
InChIKey: GHGRXPKZAXAJFP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 471.56, ALogP 3.48, HBA 6, HBD 4, PSA 125.73, QED 0.12
Compound (SMILES): O=c1c(O)c(-c2ccc(I)cc2)oc2cc(O)cc(O)c12
InChIKey: JZGNQOUGTXYCBJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.14, ALogP 3.18, HBA 5, HBD 3, PSA 90.9, QED 0.55
Compound (SMILES): CCCCCCCCc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
InChIKey: JPOZQKWYEWWEKX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Binding affinity to nucleotide-binding domain (NBD2) of P-Glycoprotein
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 382.46, ALogP 5.48, HBA 5, HBD 3, PSA 90.9, QED 0.45
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(C(=S)OCCc1ccccc1)c1ccccc1
InChIKey: POXGVFVVCAMNOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.91, ALogP 5.53, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCC1CC1CCCC(=O)O
InChIKey: HCWKXMUBYWRIJA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 324.55, ALogP 6.97, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CN(c1ncccn1)[C@H]1CC[C@H](CCN2CCN(c3ccccc3)CC2)CC1
InChIKey: PIXTXCJJBIOUSC-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 379.55, ALogP 3.68, HBA 5, HBD 0, PSA 35.5, QED 0.76
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncnc5ccccc45)CC3)CC2)cc1
InChIKey: IVCDUDHUOFADMA-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 415.59, ALogP 4.81, HBA 5, HBD 1, PSA 44.29, QED 0.63
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCC3
InChIKey: HHUBBKQNDFELCT-IFMALSPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 393.51, ALogP 4, HBA 4, HBD 1, PSA 49.57, QED 0.62
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCC3
InChIKey: MADYDKSIUUGPRY-IFMALSPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 375.52, ALogP 3.86, HBA 4, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3
InChIKey: HHUBBKQNDFELCT-UNMCSNQZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 393.51, ALogP 4, HBA 4, HBD 1, PSA 49.57, QED 0.62
Compound (SMILES): O=C(O)CCCC(=O)Nc1cccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)o2)c1
InChIKey: LANNUTDYLRCCFT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (Phosphodiesterase) from human corpus cavernosum
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 591.62, ALogP 6.14, HBA 6, HBD 3, PSA 134.1, QED 0.2
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)c1
InChIKey: CHELUMIQBPPRGN-KESTWPANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.52, ALogP 4.68, HBA 5, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: KFWGIYRNIFINTL-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.55, ALogP 3.67, HBA 6, HBD 1, PSA 53.52, QED 0.77
Compound (SMILES): Clc1cccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)c1Cl
InChIKey: FOQMHNUCQRZHMO-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.42, ALogP 4.97, HBA 5, HBD 1, PSA 44.29, QED 0.7
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(C/C=C/C(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: ALEHWQGJHMSGMZ-HNQUOIGGSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory activity against dihydrofolate reductase(DHFR)
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 452.43, ALogP 0.41, HBA 10, HBD 6, PSA 219.33, QED 0.24
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: OWMCDZATZMOWJW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 237-384
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 416.45, ALogP 4.1, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: LFIPIWLAZKCZFG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 738-961
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 446.43, ALogP 3.52, HBA 10, HBD 2, PSA 133.63, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc(CN3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)o2)c1
InChIKey: TZJLSFBHMSKLJY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 516.52, ALogP 7.32, HBA 4, HBD 1, PSA 50.63, QED 0.27
Compound (SMILES): C[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CC[Se]c3ccccc3)C1CCC2=O
InChIKey: YWTWQSPOEDGZOS-BDBAHPOVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.48
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3
InChIKey: MADYDKSIUUGPRY-UNMCSNQZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 375.52, ALogP 3.86, HBA 4, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): Nc1cc(Cl)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: NYDZDBFAMUDWJX-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 442.03, ALogP 5.06, HBA 5, HBD 1, PSA 49.57, QED 0.52
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3)c1ccc(F)cc1
InChIKey: GHABYTRYIMZJAW-SFTDATJTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 410.56, ALogP 4.96, HBA 4, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CSCSCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: QCMBLYSKNAJZTN-GHZCZGOHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 390.61, ALogP 5.43, HBA 4, HBD 0, PSA 34.14, QED 0.36
Compound (SMILES): COc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1
InChIKey: KVVNILHEEWTMAQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 476.54, ALogP 5.51, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): Nc1cc(O)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: NKBKVACKOFITSD-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 423.58, ALogP 4.11, HBA 6, HBD 2, PSA 69.8, QED 0.56
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCO3
InChIKey: LCGBVEYGRZPQEM-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.49, ALogP 3.3, HBA 5, HBD 1, PSA 58.8, QED 0.64
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3
InChIKey: LEDYBEGWCAWDCY-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 395.48, ALogP 3.44, HBA 5, HBD 1, PSA 58.8, QED 0.62
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3
InChIKey: LCGBVEYGRZPQEM-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.49, ALogP 3.3, HBA 5, HBD 1, PSA 58.8, QED 0.64
Compound (SMILES): c1ccc(N2CCN(C[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: WQFGYARLKCXPCQ-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 351.5, ALogP 3.27, HBA 5, HBD 1, PSA 44.29, QED 0.9
Compound (SMILES): C[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CCOS(C)(=O)=O)C1CCC2=O
InChIKey: MBCXWFIZCYINFZ-ZHAWHOEGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.52, ALogP 3.35, HBA 5, HBD 0, PSA 77.51, QED 0.54
Compound (SMILES): O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCc2c(sc3ccccc23)C1c1ccc2c(c1)OCO2
InChIKey: VGWWDQBGAJLUIB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.55, ALogP 6.59, HBA 7, HBD 0, PSA 95.05, QED 0.19
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCS3
InChIKey: RFRAMVDLVRFQPK-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 411.55, ALogP 4.15, HBA 5, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCS3
InChIKey: RGBZBUUBQUSTAD-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 393.56, ALogP 4.02, HBA 5, HBD 1, PSA 49.57, QED 0.61
Compound (SMILES): C=CCSCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: CXNFNILHSODEJG-BVISAALYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.56, ALogP 5.3, HBA 3, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): C#CCSCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: POXPTICCDZYJNK-BVISAALYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.54, ALogP 4.74, HBA 3, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): c1ccc(-c2ccc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)nc1
InChIKey: WBTKLEFBLWJDCP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.54, ALogP 5.71, HBA 4, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): Cc1ncc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)n1C
InChIKey: TXGXIIXMUWRANB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.56, ALogP 4.75, HBA 6, HBD 1, PSA 71.86, QED 0.42