lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1)OCc1ccccc1
InChIKey: SWVXQUCEXDXWHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 517.07, ALogP 5.62, HBA 5, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)c1ccncc1
InChIKey: ZPTFWAOJOHQVHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.56, ALogP 3.81, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): O=C(CNCc1ccccc1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: BNKNOCFPPRFXQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 530.12, ALogP 4.6, HBA 5, HBD 3, PSA 87.3, QED 0.4
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCCCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: SHGFOKQUEANRHO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 495.11, ALogP 4.74, HBA 5, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CC1CCCCN1CCOc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: RCIMAYJLHGXJSS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 509.14, ALogP 5.13, HBA 5, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: PFTCBIBMHGBWSG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 585.2, ALogP 4.63, HBA 6, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): CN(CC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1)Cc1ccccc1
InChIKey: CEJNNUYHMGALHW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 544.14, ALogP 4.94, HBA 5, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc4ccccc4c3)cc2C(=O)NO)cc1
InChIKey: PCSKPZLQCNGMCY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 553.64, ALogP 5.73, HBA 6, HBD 2, PSA 108.83, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C(=O)NO)cc1
InChIKey: RMZUAMXVNUZHBB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 571.58, ALogP 5.6, HBA 6, HBD 2, PSA 108.83, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCC1(C(=O)OC)CO1
InChIKey: XZBVWNKRFDFJSL-UHFFFAOYSA-N
Target: Carnitine palmitoyltransferase 1A (SINGLE PROTEIN), Sus scrofa
UniProt: Q9MYX2
Assay: Compound was tested for its inhibitory activity against carnitine palmitoyl transferase-A (CPT-A)
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 326.52, ALogP 5.8, HBA 3, HBD 0, PSA 38.83, QED 0.2
Compound (SMILES): CCCCC/C=C/CCCCCCCCCC1(C(=O)OC)CO1
InChIKey: AGWCPYCUFNSEBN-BQYQJAHWSA-N
Target: Carnitine palmitoyltransferase 1A (SINGLE PROTEIN), Sus scrofa
UniProt: Q9MYX2
Assay: Compound was tested for its inhibitory activity against carnitine palmitoyl transferase-A (CPT-A)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 324.51, ALogP 5.58, HBA 3, HBD 0, PSA 38.83, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(=O)C[C@@H](C(=O)NC(C)(C)C)C(C)(C)C
InChIKey: GAAOWWZYXBJCRW-XPMOVWHWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 624.82, ALogP 4.11, HBA 6, HBD 5, PSA 145.86, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNC(=O)[C@H](CC(=O)NC(C)(C)C)C(C)(C)C
InChIKey: UPWOUZDRKCEYPI-NUISNXNRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 624.82, ALogP 4.11, HBA 6, HBD 5, PSA 145.86, QED 0.21
Compound (SMILES): NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1CCCCC1
InChIKey: NDKYYSFPOCCESP-OPHFCASCSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.58, ALogP 3.4, HBA 5, HBD 3, PSA 118.2, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C1CCCN(Cc3ccccc3)C1CC2
InChIKey: NSGMNJDNHSTYBY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 307.44, ALogP 4.39, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCCCN1CCCC2c3cc(OC)ccc3CCC21
InChIKey: KGSDZOIPSQXEKU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 273.42, ALogP 3.99, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC(C)(C)[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UDIQZIJXCIABQJ-JHLIUKOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity in competition with [3H]- CTOP in Opioid receptor mu 1 binding to rat brain membrane
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1076.31
Compound (SMILES): Cc1cccc(C(c2ccccc2)P(=O)(O)O)c1
InChIKey: FRNYNANUHYKUCW-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.25, ALogP 3.26, HBA 1, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1cnc2ccccc2n1
InChIKey: GTEMRHLDSDQIKX-UWSIMGETSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 517.46, ALogP 4.44, HBA 5, HBD 3, PSA 104.21, QED 0.37
Compound (SMILES): COC(=O)c1cccc2nc(OC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIKey: KRCMFQFAEJNPQK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 440.46, ALogP 3.73, HBA 8, HBD 1, PSA 107.81, QED 0.4
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: YCKRBYBOMGAOET-DEOSSOPVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 560.63, ALogP 3.33, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: YCKRBYBOMGAOET-XMMPIXPASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 560.63, ALogP 3.33, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c(-c3ccncn3)[nH]2)cc1
InChIKey: HBJKNJVTHNFOON-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.35, ALogP 4.2, HBA 3, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): Fc1ccc(-c2[nH]c(C3CCCNC3)nc2-c2ccncc2)cc1
InChIKey: KLRATASOGXHMKV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.39, ALogP 3.74, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): CCC(O)(c1cccc(OCCCc2ccccc2)c1)c1nccs1
InChIKey: KUFDFWHZVMYOMT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 353.49, ALogP 4.8, HBA 4, HBD 1, PSA 42.35, QED 0.59
Compound (SMILES): c1ccc(-c2ccc(-c3[nH]c(-c4ccccc4)nc3-c3ccncc3)cc2)cc1
InChIKey: QSXGIABTGIJOJX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.46, ALogP 6.47, HBA 2, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CCCCc1nn(C(Cc2ccccc2)C(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LRWLVSQTBCYMQX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 583.7, ALogP 5.95, HBA 8, HBD 1, PSA 111.35, QED 0.18
Compound (SMILES): CC(C)(O)CCC(C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: YEQJVHQCUDMXFG-ZONZVIQZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 482.56, ALogP 2.51, HBA 6, HBD 4, PSA 138.43, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cc(C(O)P(=O)(O)O)cs1
InChIKey: GYZCVXRKJKVUFF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Tested for inhibitory activity against CD45 protein-tyrosine phosphatase of Jurkat cell membrane at 1000 uM
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 239.15, ALogP 0.82, HBA 5, HBD 3, PSA 120.9, QED 0.41
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1ccc(O)cc1
InChIKey: SSRIUMAFZMGUFE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I][Ile5]-AII binding to bovine adrenal cortex membrane Angiotensin II receptor type 1
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 280.37, ALogP 4.13, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): Cc1ccc(CC2(O)CCN(C[C@H](O)Cc3ccc(O)cc3)CC2)cc1
InChIKey: MAQRRFANFOCRSD-OAQYLSRUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity towards Alpha-1 adrenergic receptor by displacing [3H]prazosin radioligand
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 355.48, ALogP 2.67, HBA 4, HBD 3, PSA 63.93, QED 0.75
Compound (SMILES): Cc1ccnc2c1nc(C1CC1)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: VWWMGPCUZVOLLK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit aorta
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.45, ALogP 5.03, HBA 4, HBD 1, PSA 68.01, QED 0.52
Compound (SMILES): CCN(CC)CCS/C(=N\O)c1nc(Cc2ccccc2)no1
InChIKey: HCBSSGQSRQHLQJ-VLGSPTGOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro reversible inhibition of eel acetylcholinesterase.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 334.44, ALogP 2.87, HBA 7, HBD 1, PSA 74.75, QED 0.35
Compound (SMILES): CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: RANJJVIMTOIWIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 657.78, ALogP 7.85, HBA 7, HBD 1, PSA 80.64, QED 0.15
Compound (SMILES): CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2nc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: KHLIIQUWXQWLKD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 651.78, ALogP 6.92, HBA 8, HBD 1, PSA 97.94, QED 0.14
Compound (SMILES): CCCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GXZTXPIOKLBOOS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.54, ALogP 4.9, HBA 8, HBD 1, PSA 107.81, QED 0.24
Compound (SMILES): C=CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WNVYCORBTMOUJU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 466.5, ALogP 4.28, HBA 8, HBD 1, PSA 107.81, QED 0.27
Compound (SMILES): CC(C)C(O)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: KTTXFRUQMNBZIF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in mouse macrophages.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.52, ALogP 5.77, HBA 4, HBD 1, PSA 42.35, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4cccc(S)c4)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: PRZCBMSOLMQEGT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 619.77, ALogP 6.69, HBA 8, HBD 1, PSA 64.66, QED 0.17
Compound (SMILES): CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RBPFEPGTRLLUKI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 454.49, ALogP 4.12, HBA 8, HBD 1, PSA 107.81, QED 0.37
Compound (SMILES): COc1cc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc(OC)c1OC
InChIKey: ZVZCHVBOZRWHPS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 632.71, ALogP 3.21, HBA 10, HBD 2, PSA 130.11, QED 0.29
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4ccc5c(c4)OCO5)c(=O)n3c2CN2CCOCC2)cc1
InChIKey: XRJKUCVAEYHRTH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 582.63, ALogP 4.9, HBA 9, HBD 0, PSA 79.46, QED 0.27
Compound (SMILES): Oc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: PAXXIJHKIXSMOM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 313.36, ALogP 4.51, HBA 3, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(S(=O)(=O)c3ccc4oc5ccccc5c4c3)CC2)ccc1O
InChIKey: SHUMLMXHWRHUSZ-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 559.67, ALogP 3.14, HBA 8, HBD 4, PSA 149.18, QED 0.24
Compound (SMILES): O=S(=O)(c1ccc2oc3ccccc3c2c1)N1CCC(NC[C@H](O)COc2cccc3[nH]c(O)nc23)CC1
InChIKey: ZIYSERSXJPYOHH-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 536.61, ALogP 3.35, HBA 8, HBD 4, PSA 140.92, QED 0.24
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c(O)nc34)CC2)cc1
InChIKey: GOLDZJWTXOZURY-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 588.73, ALogP 3.15, HBA 8, HBD 6, PSA 168.91, QED 0.16
Compound (SMILES): N#Cc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: LHDHGTQRVCVMKJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 322.37, ALogP 4.68, HBA 3, HBD 1, PSA 65.36, QED 0.6
Compound (SMILES): CCNC(=O)C(CCC(C)(C)F)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1
InChIKey: PBPMLIIPFHUURI-WAXYSGSMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 494.61, ALogP 4, HBA 5, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): CCCCN1CCCC2c3cccc(O)c3CCC21
InChIKey: GUKMJWHYSGRDJJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 259.39, ALogP 3.69, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCCc1nn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KXYZOYTVIFVJMM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 407.51, ALogP 4.6, HBA 5, HBD 1, PSA 77.12, QED 0.53
Compound (SMILES): CC(C)(O)CCC(C[C@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: OWGNQDUVAHTJBE-ZONZVIQZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 482.56, ALogP 2.51, HBA 6, HBD 4, PSA 138.43, QED 0.33
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1ccc(O)c(C)c1
InChIKey: PBQVCOFFFCLHNI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I][Ile5]-AII binding to bovine adrenal cortex membrane Angiotensin II receptor type 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.4, ALogP 4.44, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): COc1cc(OC)c2c(=O)c(C)c(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: FYXDJSGCPMQPLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.35, ALogP 3.21, HBA 7, HBD 2, PSA 98.36, QED 0.69
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2ccccc2O1
InChIKey: QANAGDXWGPZPFV-PRHODGIISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 222.24, ALogP 1.52, HBA 3, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)[C@](O)(CC(=O)O)C[C@@H](C)O2
InChIKey: GMNJWZLFXMYDNE-NOZJJQNGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.27, ALogP 1.83, HBA 3, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)CC1
InChIKey: CCJMGYBFMJJAIY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 558.64, ALogP 2.89, HBA 8, HBD 3, PSA 122.65, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4cc(OC)c(OC)c(OC)c4)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: XKPSNGHGHWKBOE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 677.78, ALogP 6.43, HBA 10, HBD 0, PSA 92.35, QED 0.14
Compound (SMILES): COC(=O)c1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: BTUXDHINVDWEQX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human c-Raf kinase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 355.4, ALogP 4.59, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): CCCOc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DRYZNZVQHCFGSD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.54, ALogP 4.9, HBA 8, HBD 1, PSA 107.81, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1OC
InChIKey: AVHKKQNVOUECLU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 602.69, ALogP 3.2, HBA 9, HBD 2, PSA 120.88, QED 0.32
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1
InChIKey: UQMPYAUGLXZWSM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 587.63, ALogP 3.1, HBA 9, HBD 2, PSA 145.56, QED 0.21
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2N2CCC3C=CC=CC3C2)cc1
InChIKey: QVKHELTXOISXRB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 651.78, ALogP 7, HBA 8, HBD 1, PSA 97.94, QED 0.18
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2CN(C)CC#N)cc1
InChIKey: DFWUPWSSMCPJGK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 600.7, ALogP 5.39, HBA 9, HBD 1, PSA 121.73, QED 0.16
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: IQRXOCGLSGCNLE-VWLOTQADSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 556.66, ALogP 3.5, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): Oc1cccc2c1CCC1C2CCCN1CCc1ccccc1
InChIKey: BVSDTPWJTLBRCF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 307.44, ALogP 4.13, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCN1CCCC2c3cc(O)ccc3CCC21
InChIKey: SVIIYVRLTJRIIR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: YOILXOMTHPUMRG-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Potency to displace the specific in vitro binding of [3H]DP-5,6-ADTN to rat striatal membrane
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CCCCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(OC)c2c1=O
InChIKey: CTTZQAWSNNLMNO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 512.64, ALogP 7.36, HBA 7, HBD 2, PSA 98.36, QED 0.16
Compound (SMILES): O=C1NC(=S)S/C1=C\CCc1ccccc1
InChIKey: MQGDNCQQZIVEPY-NTMALXAHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against class C Beta-lactamase isolated from Enterobacter cloacae
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 249.36, ALogP 2.65, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCCCc1nn(CC(OCc2ccccc2)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RZITYYAFNHFVJH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 585.71, ALogP 6.24, HBA 8, HBD 1, PSA 103.51, QED 0.17
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: OXLXJCDNQPPJOQ-HOTGVXAUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Compound was evaluated for its ability to inhibit Glutamate carboxypeptidase-II using N-acetyl-L-aspartyl-[3H]L-glutamate as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 620.52, ALogP 0.31, HBA 13, HBD 7, PSA 294.37, QED 0.11
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCP(=O)(O)OC(CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: OXLXJCDNQPPJOQ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Compound was evaluated for its ability to inhibit Glutamate carboxypeptidase-II using N-acetyl-L-aspartyl-[3H]L-glutamate as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 620.52, ALogP 0.31, HBA 13, HBD 7, PSA 294.37, QED 0.11
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C=C[C@H](OCC(=O)NO)C1
InChIKey: IDSNWXKWAHXXNG-YUMQZZPRSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 290.28, ALogP -0.2, HBA 8, HBD 3, PSA 128.18, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCC1(C(=O)OC)CO1
InChIKey: IODLFSHVPWTUNT-UHFFFAOYSA-N
Target: Carnitine palmitoyltransferase 1A (SINGLE PROTEIN), Sus scrofa
UniProt: Q9MYX2
Assay: Compound was tested for its inhibitory activity against carnitine palmitoyl transferase-A (CPT-A)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.44, ALogP 4.63, HBA 3, HBD 0, PSA 38.83, QED 0.28
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4ccc5c(c4)OCO5)c(=O)n3c2CN2CCCN(C)CC2)cc1
InChIKey: HHIWRTNTGVLRPY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 609.7, ALogP 5.2, HBA 9, HBD 0, PSA 73.47, QED 0.25
Compound (SMILES): COc1ccc(CNc2nccc(-c3[nH]c(C4CCNCC4)nc3-c3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: BAEFMUUEJBUVJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 508.55, ALogP 5.64, HBA 6, HBD 3, PSA 87.75, QED 0.3
Compound (SMILES): C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)ccn1)c1ccccc1
InChIKey: ZLQKJFNLHHGAQF-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.59, ALogP 6.81, HBA 5, HBD 2, PSA 54.77, QED 0.3
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4ccc(OC)cc4)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: LJDDTQNHWVSQDI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 617.73, ALogP 6.41, HBA 8, HBD 0, PSA 73.89, QED 0.17
Compound (SMILES): Oc1cccc([C@H]2CCCN(CCc3ccccc3)C2)c1
InChIKey: HGPMWSZMWSQMKY-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 281.4, ALogP 3.81, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCC[n+]1cccc2c1CCC1CCCC(O)C21
InChIKey: JPZCKUFDKXCMRK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 246.37, ALogP 2.57, HBA 1, HBD 1, PSA 24.11, QED 0.8
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: JCSREICEMHWFAY-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Potency to displace the specific in vitro binding of [3H]DP-5,6-ADTN to rat striatal membrane
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 247.34, ALogP 2.49, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): C[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: VYOCYWDJTQRZLC-KVTDHHQDSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition constant against Alpha-Fucosidase
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): O=P(O)(O)C(NCc1ccccc1)c1cccc2ccccc12
InChIKey: TUWDVNPXMPBNDB-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Compound was tested for its inhibitory activity against human prostatic acid phosphatase
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 327.32, ALogP 3.81, HBA 2, HBD 3, PSA 69.56, QED 0.62
Compound (SMILES): CC(C)(F)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: ZSWNXMHSWWRAMR-JZWVFAODSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.56, ALogP 3.35, HBA 5, HBD 3, PSA 118.2, QED 0.4
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])cc1
InChIKey: GRHQEUZTGAMGES-BNHHILBFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against class C Beta-lactamase isolated from Enterobacter cloacae
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 292.34, ALogP 2.64, HBA 5, HBD 1, PSA 72.24, QED 0.4
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccccc1
InChIKey: FPSVMWLWFSURME-DODKFZKMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against class C Beta-lactamase isolated from Enterobacter cloacae
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 247.34, ALogP 2.73, HBA 3, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cn(C)nn4)nn23)no1
InChIKey: NZMJFRXKGUCYNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha-1-beta-3-gamma-2 expressed in L(tk-) cells 
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1
InChIKey: YTGZSWOWFGVAFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 358.36, ALogP 3.21, HBA 8, HBD 0, PSA 91.23, QED 0.49
Compound (SMILES): CCCCc1nc2ccccc2n1CCc1cc(I)c(O)c(I)c1
InChIKey: VDPXXLREHAEINT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I][Ile5]-AII binding to bovine adrenal cortex membrane Angiotensin II receptor type 1
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 546.19, ALogP 5.54, HBA 3, HBD 1, PSA 38.05, QED 0.41
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](CC(=O)O)C1
InChIKey: IESMLMAYERQHOR-HTQZYQBOSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 261.28, ALogP 1.22, HBA 6, HBD 2, PSA 106.92, QED 0.86
Compound (SMILES): CC(C)Cc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GWCJIMJKZHQVSU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 452.52, ALogP 4.83, HBA 6, HBD 2, PSA 109.58, QED 0.37
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1
InChIKey: LQTJOPPTSIYEES-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 585.71, ALogP 3.25, HBA 8, HBD 2, PSA 105.66, QED 0.35
Compound (SMILES): CCCC(=O)Nc1ccc(-c2cn3c(=O)c(C(=O)OC(CC)CC)cn(Cc4ccccc4F)c3n2)cc1
InChIKey: DEADSVBUAIJLRP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 518.59, ALogP 5.43, HBA 7, HBD 1, PSA 94.7, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](CC(=O)NO)C1
InChIKey: FBYMTNKHOYHJPZ-SFYZADRCSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 274.28, ALogP 0.42, HBA 7, HBD 3, PSA 118.95, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@H](CC(=O)NO)C1
InChIKey: NITZEITXMRNCEG-YUMQZZPRSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 276.3, ALogP 0.65, HBA 7, HBD 3, PSA 118.95, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4ccc5c(c4)OCO5)c(=O)n3c2CN(C)CCc2ccncc2)cc1
InChIKey: AQZSZTYPDANNPB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 631.71, ALogP 6.13, HBA 9, HBD 0, PSA 83.12, QED 0.18
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4ccc5c(c4)OCO5)c(=O)n3c2CN(C)CCc2ccccc2F)cc1
InChIKey: YJVWVLHCKCROFB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 648.71, ALogP 6.88, HBA 8, HBD 0, PSA 70.23, QED 0.16
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1
InChIKey: QICPQLFMWYQJGX-SFHVURJKSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human c-Raf kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.58, ALogP 6.2, HBA 6, HBD 2, PSA 67.66, QED 0.33
Compound (SMILES): NC(=O)C(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1(O)CCCCC1
InChIKey: KFTPAHYDNCYGGH-SMBZHLNDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 476.58, ALogP 2.52, HBA 6, HBD 4, PSA 138.43, QED 0.37
Compound (SMILES): [O-][S+]1c2cc(O)ccc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: QFAOUVIEXOWBQC-LLTRGDNRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human recombinant Estrogen receptor alpha was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.6, ALogP 4.95, HBA 6, HBD 2, PSA 85.22, QED 0.49
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnn(C)n4)nn23)no1
InChIKey: JNJUWXAKLRKXII-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): O=C(O)c1cccc2nc(C3CC3)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIKey: MJXGDRUVFFBLMA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 436.48, ALogP 4.51, HBA 6, HBD 2, PSA 109.58, QED 0.41
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(C)(C)C)cc2)C3=O)CC1
InChIKey: REFOHXNLQXATAB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 598.74, ALogP 4.48, HBA 7, HBD 2, PSA 102.42, QED 0.35
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: RHILFWFBQHFQIB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 546.6, ALogP 2.94, HBA 7, HBD 2, PSA 102.42, QED 0.4
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
InChIKey: PJFKNTBUDOJUIM-KCRUJQDRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability of compound to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 954.98, ALogP 7.3, HBA 14, HBD 1, PSA 179.91, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: AINJYWXKBKRQSX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 427.48, ALogP 2.91, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](CC(=O)NO)C1
InChIKey: NITZEITXMRNCEG-HTQZYQBOSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 276.3, ALogP 0.65, HBA 7, HBD 3, PSA 118.95, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C=C[C@H](CC(=O)NO)C1
InChIKey: FBYMTNKHOYHJPZ-YUMQZZPRSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.28, ALogP 0.42, HBA 7, HBD 3, PSA 118.95, QED 0.42
Compound (SMILES): CC[S+]([O-])c1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SDMZOGLOLYWQGF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 486.56, ALogP 3.85, HBA 8, HBD 1, PSA 121.64, QED 0.27
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: IKJPRKDLEHDLMQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 416.43, ALogP 4.55, HBA 5, HBD 2, PSA 101.65, QED 0.46
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)c1
InChIKey: LCGYUHWSQNIRBE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 302.38, ALogP 4.38, HBA 2, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cnc(C#N)o3)cc21
InChIKey: HEYYSXBBJGLHEP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 ~ 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 269.26, ALogP 3.01, HBA 5, HBD 1, PSA 88.15, QED 0.86
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(C#N)s3)cc21
InChIKey: BGAWWRLMFNCAKP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 284.34, ALogP 4.08, HBA 4, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnnc2ccccc12
InChIKey: JESHDLWVNNQEEX-YGOYIFOWSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 448.57, ALogP 3.13, HBA 5, HBD 3, PSA 104.21, QED 0.44