lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: OSNBVSFBVLXMJB-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]mibolerone from androgen receptor in intact rat ventral prostate cytosol by competitive binding assay
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 375.29, ALogP 3.75, HBA 3, HBD 2, PSA 58.56, QED 0.78
Compound (SMILES): CC(C)(Oc1ccc(CCN(CCCCCC2CCCCC2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O
InChIKey: VVLHLZMVXTZBDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Compound was tested for its agonist activity against murine Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor transfected CV-1 cells
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 512.67, ALogP 7.29, HBA 3, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): CC(C)(Oc1ccc(CCN(C(=O)Nc2ccc(F)cc2F)C2CCCCCC2)cc1)C(=O)O
InChIKey: KFQNDBBADLHQCZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Compound was tested for its agonist activity against murine Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor transfected CV-1 cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.55, ALogP 6.01, HBA 3, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: ROXDJNYYEVZKBA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.26, ALogP 2.54, HBA 3, HBD 2, PSA 57.53, QED 0.63
Compound (SMILES): COc1cccc2c1C(=O)c1c(cccc1OC)C2
InChIKey: BMEBRVCQDOADIN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.28, ALogP 2.84, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): C1CCC([C@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CCC2CC3CCC2C3)CC1
InChIKey: XVHHJJWYEWXZAL-ZAYGBCPWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 397.65, ALogP 5.7, HBA 3, HBD 0, PSA 18.84, QED 0.59
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2CCCC2CCCCC2)cc1
InChIKey: JWOBTRFVBVCZKU-GHTZIAJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.55, ALogP 4.34, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccccc1)c1ccc(I)cc1)N2C
InChIKey: YNLQRXLPKBOEEW-ISRILLDMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 491.37, ALogP 4.42, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): CC(C)CC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1
InChIKey: AEYJPZVXCDVBGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.52, ALogP 5.62, HBA 4, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CC(C)CC1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1
InChIKey: UQLGEPNZUQQLPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 368.5, ALogP 5.58, HBA 4, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): CCc1cc(NCc2nc3c(F)ccc(Cl)c3o2)c(O)nc1C
InChIKey: JIXOGQNMWSOKEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 335.77, ALogP 4.2, HBA 5, HBD 2, PSA 71.18, QED 0.75
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1ccc(F)cc1F
InChIKey: DPDRJMPETZAXAF-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 443.47, ALogP 4.61, HBA 3, HBD 1, PSA 48.57, QED 0.63
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1cccc2ccccc12
InChIKey: SJRNWWHLGKLIJO-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.55, ALogP 5.49, HBA 3, HBD 1, PSA 48.57, QED 0.43
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1ccc2ccccc2c1
InChIKey: FDTLBJGKWZTQIB-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.55, ALogP 5.49, HBA 3, HBD 1, PSA 48.57, QED 0.43
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccn3)cc2)C(=O)O)CCCC1
InChIKey: GLJHCJUMSYVCCO-LBAQZLPGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibitory activity was tested against Endothelin converting enzyme 1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 469.61, ALogP 3.24, HBA 5, HBD 4, PSA 108.39, QED 0.42
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccco3)cc2)C(=O)O)CCCC1
InChIKey: OTENDJVSLXDEDQ-ICSRJNTNSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibitory activity was tested against Endothelin converting enzyme 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.58, ALogP 3.44, HBA 5, HBD 4, PSA 108.64, QED 0.43
Compound (SMILES): CCC(O[C@H]1CC2CCC(C1C(=O)OC)N2C)c1ccccc1
InChIKey: YVTLPBYWTMWEPR-LESVLKBLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 317.43, ALogP 3.18, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(O)cccc1C2
InChIKey: LCLRBZOPCMQXRG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 268.27, ALogP 2.45, HBA 4, HBD 1, PSA 63.6, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)CCC1C(C)C(=O)C=CN21
InChIKey: WCPYNROBHCBVBH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant Steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 227.31, ALogP 2.85, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CC1C(=O)C=CN2c3ccccc3CCC12
InChIKey: FBWAJLPTZNQDAJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant Steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 213.28, ALogP 2.54, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CN(CC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1)c1ccccc1
InChIKey: LUPFXUHQJYBLNE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 445.58, ALogP 5.71, HBA 5, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): COc1cccc(-c2ccc(CC(NC(=O)C3(NC(=O)[C@@H](S)C(C)C)CCCC3)C(=O)O)cc2)c1OC
InChIKey: PZFFOWCWKXPQIC-FHZUCYEKSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibitory activity was tested against Endothelin converting enzyme 1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 528.67, ALogP 3.87, HBA 6, HBD 4, PSA 113.96, QED 0.33
Compound (SMILES): CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: BZPYOMQCTNFFHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Compound was tested for its agonist activity against murine Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor transfected CV-1 cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 476.56, ALogP 6.25, HBA 3, HBD 2, PSA 78.87, QED 0.33
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CCCC2CCCCC2)cc1
InChIKey: UMIJHKIIVRNJCH-VPUSJEBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 437.67, ALogP 5.9, HBA 4, HBD 0, PSA 28.07, QED 0.51
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(Br)cc1)c1ccc(I)cc1)N2C
InChIKey: BHKDMCGCJODKJK-ISRILLDMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 570.26, ALogP 5.18, HBA 4, HBD 0, PSA 38.77, QED 0.37
Compound (SMILES): CC(C)CCC1(c2ccccc2)CC(=O)C(Sc2ccccc2)=C(O)O1
InChIKey: GWPDSFFTDMKDBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.5, ALogP 5.83, HBA 4, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3sc(N)nc3C)CC2C(=O)NO)cc1
InChIKey: HWRVCRDVLWYPOY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 491.57, ALogP -0.39, HBA 10, HBD 3, PSA 172.23, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)C(C(=O)NO)C2)cc1
InChIKey: VUANPBMJTLCNSC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 485.54, ALogP 0.27, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN1CCC2(CCCCC2)CC1
InChIKey: YULOVSUKRKDDAN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 470.4, ALogP 4.03, HBA 4, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): CCCN(c1ncccc1NCC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: CPLJMDKUVKHJLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.41
Compound (SMILES): O=C(O)CCCCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: ACSUGMMZMHLDIS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 4.13, HBA 6, HBD 2, PSA 109.06, QED 0.39
Compound (SMILES): CCC(=O)N(C(=O)CC)c1ccc(SC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIKey: FIGQBMHQXANYRA-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 507.53, ALogP 4.74, HBA 6, HBD 2, PSA 110.5, QED 0.5
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2CC2CCC(C)CC2)cc1
InChIKey: FFYFZLDCFYQWQC-CAOKTKFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 355.53, ALogP 3.81, HBA 4, HBD 0, PSA 28.07, QED 0.8
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccsc3)cc2)C(=O)O)CCCC1
InChIKey: HXSGBZBEJQOGEJ-PMACEKPBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibitory activity was tested against Endothelin converting enzyme 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.65, ALogP 3.91, HBA 5, HBD 4, PSA 95.5, QED 0.41
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CC2CCC(C)CC2)cc1
InChIKey: OPNCBMYHRCYEGA-ZPOFDXGNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 423.65, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.62
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1C(c1ccccc1)c1ccccc1
InChIKey: RCBLEPQBUGRHQD-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 483.59, ALogP 5.93, HBA 3, HBD 1, PSA 48.57, QED 0.37
Compound (SMILES): CC(c1ccccc1)N1CC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)OC1=O
InChIKey: OPKKNZSYYGENPB-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.52, ALogP 4.9, HBA 3, HBD 1, PSA 48.57, QED 0.64
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: PEKGKJUBGJYRIG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 4.68, HBA 5, HBD 1, PSA 71.76, QED 0.49
Compound (SMILES): CCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: BWFUDYUEKKDPNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 546.72, ALogP 4.29, HBA 6, HBD 3, PSA 99.84, QED 0.41
Compound (SMILES): CCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: RYVGFQYOLRHQKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 560.75, ALogP 4.68, HBA 6, HBD 3, PSA 99.84, QED 0.4
Compound (SMILES): CCCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: LUFPANDAJTYMAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 560.75, ALogP 4.68, HBA 6, HBD 3, PSA 99.84, QED 0.37
Compound (SMILES): O=C(O)CCCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1
InChIKey: WVFVKWPUGTWDTD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.53, ALogP 5.22, HBA 5, HBD 2, PSA 83.83, QED 0.51
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccccc1)c1ccccc1)N2C
InChIKey: JHZOGWJGKSOSOG-WVEVRRLPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 365.47, ALogP 3.82, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(C3CCCCC3)cc2)C(=O)O)CCCC1
InChIKey: YKSVTDRPPKKFOZ-VXKWHMMOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibitory activity was tested against Endothelin converting enzyme 1
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 474.67, ALogP 4.23, HBA 4, HBD 4, PSA 95.5, QED 0.4
Compound (SMILES): C[C@@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: KJMFOTCDISOHDX-MRXNPFEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity to rat androgen receptor by competitive inhibition assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 402.3, ALogP 3.52, HBA 5, HBD 2, PSA 101.7, QED 0.44
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCCc1ccc(Br)cc1
InChIKey: VTLTXYQXSCPKFW-YPBBTIAZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 584.5, ALogP 6.86, HBA 4, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): CC1CCC(CN2C3=NC[C@H](C4CCCCC4)N3C[C@@H]2C2CCCCC2)CC1
InChIKey: LQWPVDAXOTWZNJ-KBTIEJEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 385.64, ALogP 5.7, HBA 3, HBD 0, PSA 18.84, QED 0.62
Compound (SMILES): CN1CC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)OC1=O
InChIKey: INZDNUNGJISGAD-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.39, ALogP 2.77, HBA 3, HBD 1, PSA 48.57, QED 0.94
Compound (SMILES): CCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: BUYBIVUAJHJDTC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibition of HIV-1 WT reverse transcriptase using dTTP as substrate
Measurement: Ki = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 512.68, ALogP 4.28, HBA 6, HBD 3, PSA 110.43, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(NC(=O)[C@H](Cc2ccc(S(=O)(=O)O)cc2)NC(=O)O)c1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KCPIIGWLHWEFLP-MQDBWYGVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested in vitro for inhibition of specific [3H]propionyl-CCK-8 binding to Cholecystokinin type A receptor in rat pancreatic membranes
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1001.11
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(NC(=O)[C@H](Cc2ccc(S(=O)(=O)O)cc2)NC(=O)O)ccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZBMMMQVJBMBKMZ-MQDBWYGVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested in vitro for inhibition of specific [3H]propionyl-CCK-8 binding to Cholecystokinin type A receptor in rat pancreatic membranes
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1001.11
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: JHLMUSUWOQINSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 template primer
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 484.63, ALogP 3.5, HBA 6, HBD 3, PSA 110.43, QED 0.45
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(C(F)(F)F)cc3)nn12
InChIKey: IOGBBWGNBNVHQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.34, ALogP 4.03, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(Br)cc1)c1ccc(Br)cc1)N2C
InChIKey: QJWIKJQDFYXPFY-WVEVRRLPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 523.26, ALogP 5.34, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(C(C)(C)C)cc3)nn12
InChIKey: BIQMGNJABZQRKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 4.31, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): CC(C)c1ccc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)c1
InChIKey: CPQPZXMJZPBCEV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 500.7, ALogP 8.44, HBA 4, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIKey: XCVFPKOJDCHZTN-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.44, ALogP 2.7, HBA 6, HBD 3, PSA 136.36, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)CCC1[C@H](C)C(=O)C=CN21
InChIKey: WCPYNROBHCBVBH-AMGKYWFPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 227.31, ALogP 2.85, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CCc1cc(NCc2coc3ccccc3c2=O)c(O)nc1C
InChIKey: GPOGYELAMQPQPR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.35, ALogP 3.38, HBA 5, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): CCc1cc(NCc2cc3ccccc3s2)c(O)nc1C
InChIKey: OADBKKYLMLZYPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 298.41, ALogP 4.48, HBA 4, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)cccc1C2
InChIKey: KXNCIFRRMSGNPW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 240.26, ALogP 2.54, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)O)CCCC1
InChIKey: KSOASEWBNJYDOA-PMACEKPBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibitory activity was tested against Endothelin converting enzyme 1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 442.58, ALogP 3.34, HBA 4, HBD 4, PSA 95.5, QED 0.47
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C=O
InChIKey: FAFCWIZUCJNALJ-UAGQMJEPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against cathepsin L
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.47, ALogP 0.98, HBA 5, HBD 4, PSA 124.6, QED 0.25
Compound (SMILES): O=C(O)CCCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: OYQOWKWBEOPZQB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.43, ALogP 3.74, HBA 6, HBD 2, PSA 109.06, QED 0.45
Compound (SMILES): COCCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: ZCKQZNBYPKNEJN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 3.52, HBA 6, HBD 1, PSA 80.99, QED 0.51
Compound (SMILES): CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1
InChIKey: JZVKMPJMTAXOBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Compound was tested for its agonist activity against murine Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor transfected CV-1 cells
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 458.57, ALogP 6.11, HBA 3, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): N[C@@](CCc1cccc(C(F)(F)F)c1)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: SUBNOKFHGUEIMG-PFSRQVJMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 331.29, ALogP 2.14, HBA 3, HBD 3, PSA 100.62, QED 0.74
Compound (SMILES): CCC1=C(C)NC(OC)C(CCN2C(=O)c3ccccc3C2=O)=C1
InChIKey: HGIBGCCBJFDMOM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 326.4, ALogP 2.86, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCCCCc1ccccc1
InChIKey: RBCQCVSMIQCOMN-PCQZLOAOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 533.66, ALogP 6.88, HBA 4, HBD 0, PSA 38.77, QED 0.2
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(CCC)cc3)nn12
InChIKey: MTVNWEBRILZLFJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.43, ALogP 3.96, HBA 5, HBD 1, PSA 71.76, QED 0.58
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCCc1ccc(I)cc1
InChIKey: VWUYWLASXQATSZ-YPBBTIAZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 631.5, ALogP 6.7, HBA 4, HBD 0, PSA 38.77, QED 0.19
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: RWMIOJDZWBSDAQ-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 427.4, ALogP 2.32, HBA 6, HBD 3, PSA 133.28, QED 0.63
Compound (SMILES): C[C@@](O)(CSc1ccc(N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: WKCXEVNNOLTSHZ-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.41, ALogP 3.64, HBA 5, HBD 3, PSA 99.14, QED 0.53
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)CCCC1
InChIKey: BULXZQWTOSDTRR-VXKWHMMOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibitory activity was tested against Endothelin converting enzyme 1
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 503.06, ALogP 4.5, HBA 4, HBD 4, PSA 95.5, QED 0.38
Compound (SMILES): CN(C)C=C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: ZZTKBPQTGXANMO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 281.31, ALogP 2.59, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): COc1cccc2c1Cc1c(OC)cccc1C2=O
InChIKey: YNXDXUPTUFLKRN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.28, ALogP 2.84, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): O=C(c1ccccc1O)c1ccccc1O
InChIKey: YIYBRXKMQFDHSM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.22, ALogP 2.33, HBA 3, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC1CCC[C@H]1NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UTASPKJYLNADST-YDFZJHKUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested in vitro for inhibition of specific [3H]propionyl-CCK-8 binding to Cholecystokinin type A receptor in rat pancreatic membranes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 993.13, ALogP 1.41, HBA 11, HBD 11, PSA 345.38, QED 0.04
Compound (SMILES): CC1C(=O)C=CN2c3ccc(Cl)cc3CCC12
InChIKey: VKAGNHCBASQZNC-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 247.72, ALogP 3.19, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): C[C@H]1Cc2cc(Cl)ccc2N2C=CC(=O)CC12
InChIKey: OBDCSTNDGGOQNF-CUVJYRNJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 247.72, ALogP 3.19, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3)CC2C(=O)NO)cc1
InChIKey: QKXUIPRJJWLPIY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 449.49, ALogP 0.48, HBA 7, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): Cn1ccnc1SCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: FDDHBCQRKNMZCU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from rat liver
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.58, ALogP 5.75, HBA 5, HBD 1, PSA 46.5, QED 0.3
Compound (SMILES): O=C(c1ccccc1)c1cccc2c1C(=O)c1c(O)cccc1C2
InChIKey: VXMOTRIXEYYDSZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 314.34, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.57
Compound (SMILES): CC(=O)c1ccccc1COc1cccc2c1C(=O)c1c(O)cccc1C2
InChIKey: KLQHQSJAKDECEH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 358.39, ALogP 4.31, HBA 4, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCCc1ccccc1
InChIKey: AKRLDNUSUDYWEE-YPBBTIAZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 505.61, ALogP 6.1, HBA 4, HBD 0, PSA 38.77, QED 0.33
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2
InChIKey: MFVHRXXVTQSVAV-LWCMGDNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 387.43, ALogP 3.75, HBA 4, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)S
InChIKey: YHIHBFWTEDMUPR-PXNSSMCTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 371.55, ALogP 3.37, HBA 4, HBD 2, PSA 49.57, QED 0.6
Compound (SMILES): CCc1cc(NCCN2C(=O)c3ccccc3C2=O)c(O)nc1C
InChIKey: CUDISGJLJSQWHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.37, ALogP 2.37, HBA 5, HBD 2, PSA 82.53, QED 0.82
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccc(F)cc3)cc2)C(=O)O)CCCC1
InChIKey: OSFFKNHVPHMPFH-VXKWHMMOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibitory activity was tested against Endothelin converting enzyme 1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 486.61, ALogP 3.99, HBA 4, HBD 4, PSA 95.5, QED 0.4
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(C)cc1)c1ccc(C)cc1)N2C
InChIKey: BRDDKFGREBLJEO-VPMYNCEMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.53, ALogP 4.43, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccccc1)c1ccc(F)cc1)N2C
InChIKey: LVODOGNPKDFXNV-ISRILLDMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 383.46, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): C[C@](O)(COc1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: PWVLSSYQDBNJSF-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]mibolerone from androgen receptor in intact rat ventral prostate cytosol by competitive binding assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 398.77, ALogP 4, HBA 4, HBD 2, PSA 82.35, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIKey: YVXVTLGIDOACBJ-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.36, ALogP 3.34, HBA 6, HBD 3, PSA 130.8, QED 0.45
Compound (SMILES): CCC1=C(C)NC(OC)C(CN2C(=O)c3ccccc3C2=O)=C1
InChIKey: QCJQPTOMFDPWQC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.37, ALogP 2.47, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1cccnc1
InChIKey: KSZAEPHFGVGGSB-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.48, ALogP 3.73, HBA 4, HBD 1, PSA 61.46, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](O)C(C)C)CC2C(=O)NO)cc1
InChIKey: CAPSVCHNNRHIDK-LOACHALJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.47, ALogP -0.58, HBA 7, HBD 3, PSA 136.48, QED 0.42
Compound (SMILES): COc1cccc(CC[C@](N)(C(=O)O)C2C[C@@H]2C(=O)O)c1
InChIKey: IRMXEKLCWFUGDP-CPNOVKFWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 293.32, ALogP 1.13, HBA 4, HBD 3, PSA 109.85, QED 0.69
Compound (SMILES): NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: KWAYEPXDGHYGRW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 166.14, ALogP 0.69, HBA 3, HBD 1, PSA 86.23, QED 0.52
Compound (SMILES): Nc1cccc2c1Cc1ccccc1C2=O
InChIKey: JDLMJXBQXXFQAK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 209.25, ALogP 2.4, HBA 2, HBD 1, PSA 43.09, QED 0.58
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2Cc1ccccc1
InChIKey: DVAFIFWOFNIVEV-ADCDNAHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): O=C1c2c(O)cccc2C(C2c3cccc(O)c3C(=O)c3c(O)cccc32)c2cccc(O)c21
InChIKey: VEBBCQINQQBIOM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.45, ALogP 4.56, HBA 6, HBD 4, PSA 115.06, QED 0.34
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)c2ccccc2)c2cccc(O)c21
InChIKey: ZIWVGWPZACHOMW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.34, ALogP 3.66, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): CCCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: UYKMGHUKSVDIFU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.35, ALogP 3.53, HBA 4, HBD 2, PSA 74.6, QED 0.91
Compound (SMILES): C[C@@H]1C(=O)C=CN2c3ccccc3CCC12
InChIKey: FBWAJLPTZNQDAJ-NUHJPDEHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 213.28, ALogP 2.54, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)CCC1CC(=O)C=CN21
InChIKey: AJJNTDGBWHZORI-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 213.28, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): Cc1ccc(C(C)(C)C)c(SC2=C(O)OC(c3ccccc3)(c3ccccc3)CC2=O)c1
InChIKey: ARMHBFGWFWBOKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.6, ALogP 7.04, HBA 4, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): CC(C)c1ccc(C(C)C)c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)c1
InChIKey: CDCMPWHEJPBOOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.68, ALogP 8.27, HBA 4, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(NC(=O)[C@@H](S)C(C)C)CCCC2)C(=O)O)cc1
InChIKey: ISGSIHDOIVOYOM-GMAHTHKFSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibitory activity was tested against Endothelin converting enzyme 1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 498.65, ALogP 3.86, HBA 5, HBD 4, PSA 104.73, QED 0.37
Compound (SMILES): Nc1cc2ncnc(Nc3ccccc3)c2cn1
InChIKey: PFOCXCZOPREBSG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 237.27, ALogP 2.35, HBA 5, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): C[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: IJJYXVOSNQSZOF-YJBOKZPZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.41, ALogP 2.23, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC=O
InChIKey: XINICLVCHOJSEW-CVEARBPZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.44, ALogP 0.59, HBA 5, HBD 4, PSA 124.6, QED 0.26
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccccc1)c1ccc(Cl)cc1)N2C
InChIKey: NYWOLUGCSRCGJB-ISRILLDMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.92, ALogP 4.47, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccccc1)c1ccc(C)cc1)N2C
InChIKey: KVVSZDPIQNKZIJ-AYXRGOPHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.5, ALogP 4.13, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CCc1cc(/C=C/N2C(=O)c3ccccc3C2=O)c(O)nc1C
InChIKey: JLIVEERJJOGSIC-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 308.34, ALogP 2.92, HBA 4, HBD 1, PSA 70.5, QED 0.89
Compound (SMILES): C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: ODRWYUDIPZJPEH-JTQLQIEISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 348.11, ALogP 1.59, HBA 6, HBD 2, PSA 135.61, QED 0.47