lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@H](O)[C@@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-USZNOCQGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: OLBUBQCXGZCOQZ-YUMQZZPRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Tested for Ac-Asp-[3,4-3H]-Glu-OH hydrolysis inhibitory activity against rat forebrain N-Acetylated alpha-linked Dipeptidase (NAALA Dipeptidase)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 318.28, ALogP -1.21, HBA 5, HBD 5, PSA 170.1, QED 0.33
Compound (SMILES): O=C(O)/C=C\C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: GEFVNCTULMSKRF-PSRSYCBASA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Tested for Ac-Asp-[3,4-3H]-Glu-OH hydrolysis inhibitory activity against rat forebrain N-acetylated-alpha-linked acidic dipeptidase
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 245.19, ALogP -0.94, HBA 4, HBD 4, PSA 141, QED 0.42
Compound (SMILES): CCCCC1NC(=O)[C@H]2CCCN2C(=O)CCP(=O)(O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CCNC1=O
InChIKey: LBHKXKMLUPCKIQ-RLXSEPNVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding constant containing a pseudophenylalanine residue
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 617.68, ALogP 1.51, HBA 6, HBD 4, PSA 165.22, QED 0.36
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NCP(=O)(O)O
InChIKey: IEBMXVZQILSQHG-SVBPBHIXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 532.53, ALogP 3.95, HBA 4, HBD 5, PSA 135.96, QED 0.18
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1cccs1
InChIKey: OUBBDRUPHRMAJH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 307.42, ALogP 4.61, HBA 3, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): O=C(N1CCc2cc(O)ccc2C1c1ccc(Br)cc1)C(F)(F)F
InChIKey: DJRKSGRNONIHEI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.19, ALogP 4.19, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NCP(=O)(O)O
InChIKey: VMBLGPAYYKVWDU-GOTSBHOMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 516.92, ALogP 3.46, HBA 4, HBD 5, PSA 135.96, QED 0.25
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3c[nH]c4ccccc34)(OC)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: DQWCJWUIFIKCRT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro for binding affinity against human cholecystokinin type B receptor.
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 616.72, ALogP 6.26, HBA 5, HBD 1, PSA 95.18, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WXFXJMONBIRTCN-SFYZADRCSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Tested for Ac-Asp-[3,4-3H]-Glu-OH hydrolysis inhibitory activity against rat forebrain N-acetylated-alpha-linked acidic dipeptidase
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 318.28, ALogP -1.21, HBA 5, HBD 5, PSA 170.1, QED 0.33
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1
InChIKey: BCVXRPDYMYWNQG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 301.39, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2C1CCCCC1
InChIKey: WVQOWITXJGHARO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 307.44, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CC(C)C1c2ccc(O)cc2CCN1c1ccccc1
InChIKey: GATWFGBHSNOLIN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 267.37, ALogP 4.15, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CN(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)CCO
InChIKey: UFLUWNRWPWDTEF-ZZXKWVIFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.34, ALogP 3.55, HBA 6, HBD 3, PSA 90.38, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCC(F)(F)F
InChIKey: JVDYHGRJOLGWFV-MYFVLZFPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 339.4, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C(CCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13)c1ccco1
InChIKey: YBXNDQIEEVILNJ-RCCQNZRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 365.47, ALogP 4.32, HBA 4, HBD 1, PSA 53.68, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-RSZDUZASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity against Opioid receptor mu 1 was determined by measuring the inhibition of [3H]DAMGO binding to rat forebrain membranes
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1452.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(CC1CC1)CC1CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XMFJUPAXGQSFIW-FOMVZIENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity against Opioid receptor mu 1 was determined by measuring the inhibition of [3H]DAMGO binding to rat forebrain membranes
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1470.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OHPCANLMUJRLSF-GOWLZWIFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity against Opioid receptor mu 1 was determined by measuring the inhibition of [3H]DAMGO binding to rat forebrain membranes
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1542.9
Compound (SMILES): CC(C)Oc1ccc(C[C@H](NC(=O)[C@@H](NCP(=O)(O)O)C(C)C)C(=O)O)cc1
InChIKey: KSLGTDWGRDTBSU-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 416.41, ALogP 1.34, HBA 5, HBD 5, PSA 145.19, QED 0.34
Compound (SMILES): COCCN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BDNLTOXSGSRVFC-QPJJXVBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 470.37, ALogP 4.21, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCC(O)c1cccs1
InChIKey: RBIPSMFEMQGQTP-HUHVMKPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.56, ALogP 4.64, HBA 4, HBD 2, PSA 43.7, QED 0.81
Compound (SMILES): O=C(N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1)C(F)(F)F
InChIKey: PROUHBZGWQMIIU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 434.46, ALogP 3.9, HBA 4, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: ITMUPSFMXVHHMX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 478.61, ALogP 4.2, HBA 5, HBD 1, PSA 70.08, QED 0.55
Compound (SMILES): CC1=C(SCCO)C(=O)c2ccccc2C1=O
InChIKey: MZIOEPIEDDJOPP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (336-523) expressed in Escherichia coli
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 248.3, ALogP 2.07, HBA 4, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): C[C@H](N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)P(=O)(O)O
InChIKey: BNGVWMNLGADUIP-DKLXNKCPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 496.5, ALogP 3.19, HBA 4, HBD 5, PSA 135.96, QED 0.26
Compound (SMILES): CCCCCCCC(=O)NC(COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: KVCPOUHIDCPFLV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.51, ALogP 4.76, HBA 4, HBD 3, PSA 105.09, QED 0.26
Compound (SMILES): Cc1ccc2onc(CCC3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: WZVZDMSPGXVHOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 334.46, ALogP 4.98, HBA 3, HBD 0, PSA 29.27, QED 0.66
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCC(O)c1ccco1
InChIKey: QKTRBTWYSXCKTF-HUHVMKPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.49, ALogP 4.17, HBA 4, HBD 2, PSA 56.84, QED 0.85
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCOc1ccccc1
InChIKey: ANPFDZVJMUWEGU-XAGPSQNTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 363.5, ALogP 4.53, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: NJLPYJKKKSBCSK-WDCKUFQWSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.77, ALogP 8.44, HBA 4, HBD 3, PSA 105.09, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: NJLPYJKKKSBCSK-MJPIYRIWSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.77, ALogP 8.44, HBA 4, HBD 3, PSA 105.09, QED 0.06
Compound (SMILES): CC(C)(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: XFGVZQGVPSMUPV-RBUKOAKNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.46, ALogP 2.61, HBA 4, HBD 5, PSA 135.96, QED 0.37
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: CVTQKTZYWUYCJJ-DKLXNKCPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 496.5, ALogP 3.36, HBA 4, HBD 5, PSA 135.96, QED 0.26
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NCP(=O)(O)O)C1CCCCC1
InChIKey: PLBVLVOORHYKJM-VXKWHMMOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.49, ALogP 3.14, HBA 4, HBD 5, PSA 135.96, QED 0.33
Compound (SMILES): Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIKey: LLOAJMWVAODKLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.45, ALogP 4.25, HBA 4, HBD 1, PSA 55.29, QED 0.71
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)Cc1cc([N+](=O)[O-])ccc1-3
InChIKey: HTTJKVFBMIMANI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 306.37, ALogP 4.77, HBA 3, HBD 1, PSA 55.17, QED 0.52
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)Cc1ccccc1-3
InChIKey: XIEOFCDTJAVROO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 261.37, ALogP 4.87, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): NC1=NC(c2ccccc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: XWGKYMBFBXACSF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki mut) against A16V+S108T Mutant dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 299.76, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2C(=O)NO)cc1
InChIKey: FABJTKDLHAAFNV-DGAVXFQQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 402.43, ALogP -0.55, HBA 8, HBD 3, PSA 134.63, QED 0.45
Compound (SMILES): COc1ccccc1C[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: PIDWCDCEILBSGS-GOTSBHOMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.5, ALogP 2.81, HBA 5, HBD 5, PSA 145.19, QED 0.23
Compound (SMILES): CC(=O)N(C)[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: MQNIUGNKHHOHOT-QGZVFWFLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.43, ALogP 1.6, HBA 6, HBD 2, PSA 113.01, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: ITYKKJICDXIRIS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.67, ALogP 7.1, HBA 4, HBD 3, PSA 105.09, QED 0.11
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(c(F)c21)-c1ccc(F)cc1C3=O
InChIKey: LMLBXQAVRKJIKS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.33, ALogP 4.78, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1ccc(N2C(N)=NC(N)=NC2C(C)C)cc1
InChIKey: VZUPZCGJBVZOJK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 245.33, ALogP 1.43, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): CCCC1N=C(N)N=C(N)N1c1ccc(C)cc1
InChIKey: JOIGYABBXVVXCW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 245.33, ALogP 1.57, HBA 5, HBD 2, PSA 80, QED 0.85
Compound (SMILES): Cc1ccc(N2C(N)=NC(N)=NC2c2ccccc2)cc1
InChIKey: XMMWXKISOBGJLA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki mut) against A16V+S108T Mutant dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 279.35, ALogP 2.14, HBA 5, HBD 2, PSA 80, QED 0.88
Compound (SMILES): O=C(C#CCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: GGHZBUPPNLNXED-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 466.34, ALogP 3.41, HBA 6, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NCP(=O)(O)O)CCCC1
InChIKey: IKNOVKGMOHXNDO-IBGZPJMESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.44, ALogP 2.5, HBA 4, HBD 5, PSA 135.96, QED 0.37
Compound (SMILES): Cc1ccccc1C[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OYOZJKFWWAKHED-ZEQRLZLVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.5, ALogP 3.11, HBA 4, HBD 5, PSA 135.96, QED 0.26
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)Cc1cc(Br)ccc1-3
InChIKey: HISNBUNMDWGCPZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.26, ALogP 5.63, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CCC1N=C(N)N=C(N)N1c1ccc(C)cc1
InChIKey: JVSPLIKLKSADIK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 231.3, ALogP 1.18, HBA 5, HBD 2, PSA 80, QED 0.8
Compound (SMILES): CCCN(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)CCC
InChIKey: BLCWDFQAJUMTGJ-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 1428 nM (pChEMBL 5.840000152587891)
Descriptors: MW 482.43, ALogP 5.75, HBA 5, HBD 2, PSA 70.15, QED 0.36
Compound (SMILES): CCN(CC)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: PJDCIIPPRINIGB-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 454.37, ALogP 4.97, HBA 5, HBD 2, PSA 70.15, QED 0.47
Compound (SMILES): Oc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIKey: PPMPPMKWHZDSNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 336.43, ALogP 4.38, HBA 4, HBD 1, PSA 49.5, QED 0.75
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccccc1C3O
InChIKey: LFLYYRDPFASUIR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 277.37, ALogP 4.36, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CC1=CC(C)(C)Nc2cc(F)c3c(c21)C(O)c1cc(F)ccc1-3
InChIKey: MEHLHXPCWYKMSK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 313.35, ALogP 4.63, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)c3cccc(C(F)(F)F)c3)cc2)C1
InChIKey: CYORBGPGFWOAPN-IZZNHLLZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter by inhibition of [3H]NE uptake into rat nerve endings (synaptosomes)
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 544.02, ALogP 5.64, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): Cc1ccc(N2C(N)=NC(N)=NC2C)cc1
InChIKey: VKYOSIISWISQAN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 217.28, ALogP 0.79, HBA 5, HBD 2, PSA 80, QED 0.73
Compound (SMILES): NCCCC1CCCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)SCCN(Cc3cccc4ccccc34)C(=O)C12
InChIKey: DPGNBBMMTWINDM-NDORLILTSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration required for somatostatin 2 receptor in radioligand binding assay ([125I]Tyr11-SRIF)
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 554.76, ALogP 5.35, HBA 4, HBD 2, PSA 82.43, QED 0.32
Compound (SMILES): CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BTYYWOYVBXILOJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 381.23, ALogP 4.1, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-QCNOEVLYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human tumor necrosis factor-alpha converting enzyme
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: DSYBQTPGBPZMKO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCn1c2ccccc2c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: XIEIFFBKPGJSCW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 290.41, ALogP 5.42, HBA 2, HBD 1, PSA 16.96, QED 0.63
Compound (SMILES): N#Cc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIKey: XTRTWLAGVWOKQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 345.45, ALogP 4.54, HBA 4, HBD 0, PSA 53.06, QED 0.68
Compound (SMILES): Brc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIKey: SVVHWFKGOPNOLR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.33, ALogP 5.44, HBA 3, HBD 0, PSA 29.27, QED 0.57
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1cc[nH]n1
InChIKey: BSJOXPZITWSTQE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.54, ALogP 6.01, HBA 5, HBD 2, PSA 84.44, QED 0.31
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1cc(C(=O)O)[nH]n1
InChIKey: RFRUKNFJQPSBDV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 492.55, ALogP 5.71, HBA 6, HBD 3, PSA 121.74, QED 0.25
Compound (SMILES): NC1=NC(c2ccccc2)N(c2ccc(Br)cc2)C(N)=N1
InChIKey: KTIIBCZDEGUAEF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki mut) against A16V+S108T Mutant dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 344.22, ALogP 2.6, HBA 5, HBD 2, PSA 80, QED 0.88
Compound (SMILES): CC1CC(C)(C)Nc2cc3c(cc21)-c1ccccc1C3
InChIKey: ZZUIZHCKMHXMMD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 263.38, ALogP 4.96, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): CCCCn1c2ccccc2c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: GIYVQJUFCNEEDW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 318.46, ALogP 6.2, HBA 2, HBD 1, PSA 16.96, QED 0.61
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(c(F)c21)-c1ccc(F)cc1C3OC(=O)C(F)(F)F
InChIKey: MIOXCNSKJLNGHT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.35, ALogP 5.75, HBA 3, HBD 1, PSA 38.33, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(c(Cl)c21)-c1ccccc1C3O
InChIKey: LFTFHMAAAIFIPU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 311.81, ALogP 5.01, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XMCVJFCDPDUAPT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 65-92
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc(Br)cc1C3Cc1ccccc1
InChIKey: FUINROAWUNBDCR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 7.41, HBA 1, HBD 1, PSA 12.03, QED 0.45
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)C(=O)c1cccc(OCc2ccsc2)c1
InChIKey: DHSRZCIYOWGXNT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.49, ALogP 5.47, HBA 4, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc(Br)cc1C3C
InChIKey: IBWSBFRDGVOTMF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.29, ALogP 6.19, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(c(F)c21)-c1ccc(F)cc1C3(C)O
InChIKey: UMKJOSHCVCLMKI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.37, ALogP 4.81, HBA 2, HBD 2, PSA 32.26, QED 0.73
Compound (SMILES): CCCC1N=C(N)N=C(N)N1c1ccc(Br)cc1
InChIKey: SCNQDTMQBLHLJC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki mut) against A16V+S108T Mutant dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 310.2, ALogP 2.02, HBA 5, HBD 2, PSA 80, QED 0.9
Compound (SMILES): NC1=NC(c2ccccc2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: VNPFRENABXECQF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki mut) against A16V+S108T Mutant dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 299.77, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC(C)C1N=C(N)N=C(N)N1c1ccc(Br)cc1
InChIKey: MQLILUAGVVAVMX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 310.2, ALogP 1.88, HBA 5, HBD 2, PSA 80, QED 0.88
Compound (SMILES): C/C(=C\c1ncc(C(=O)O)s1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: NXPNPFPVJPLLLG-JLHYYAGUSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity for retinoic acid receptor RAR beta in transcriptional activation assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 355.5, ALogP 5.75, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1cc(F)cc(F)c1C3O
InChIKey: FHKNTLPINYLAFY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.35, ALogP 4.63, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: MEAOSULJCSUBOP-QKDODKLFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 597.61, ALogP 2.65, HBA 6, HBD 7, PSA 185.29, QED 0.14
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VBGTWNQDLZANTG-FENAZTFHSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 673.78, ALogP 4.04, HBA 9, HBD 7, PSA 195.24, QED 0.05
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C(=O)O
InChIKey: RZMYRNXUXHABIC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 5.32, HBA 5, HBD 2, PSA 93.06, QED 0.46
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1ccccn1
InChIKey: BRFPHZRJHAJJMA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.57, ALogP 6.68, HBA 5, HBD 1, PSA 68.65, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(N2CCc3cc(O)ccc3C2c2ccccc2)cc1)N1CCOCC1
InChIKey: AOQCXARLJLESBQ-MDWZMJQESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 440.54, ALogP 4.42, HBA 4, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): Oc1ccc2c(c1)CCC(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: HMBSMLATJKWAHH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 414.55, ALogP 5.02, HBA 4, HBD 1, PSA 35.94, QED 0.61
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: NJLPYJKKKSBCSK-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 601.77, ALogP 8.44, HBA 4, HBD 3, PSA 105.09, QED 0.06
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: LIVYNLRHJYRIKB-HZJYTTRNSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.75, ALogP 8.22, HBA 4, HBD 3, PSA 105.09, QED 0.07
Compound (SMILES): CC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)C(C)C
InChIKey: OZIQEFLVKCIGLR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 480.41, ALogP 5.2, HBA 5, HBD 2, PSA 70.15, QED 0.48
Compound (SMILES): CC(C)N(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: INNDLQJCKYFJTJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 452.36, ALogP 4.42, HBA 5, HBD 2, PSA 70.15, QED 0.56
Compound (SMILES): C[S+]([O-])c1ccccc1CSc1ncc(-c2ccc(F)cc2)c(-c2ccncc2)n1
InChIKey: VIGHOCFNNZKRLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by non-radioactive immunosorbent assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 435.55, ALogP 5.37, HBA 5, HBD 0, PSA 61.73, QED 0.23
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCC(O)c1ccccc1
InChIKey: MLRMWYVTBABRJB-IQCRSTAESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.53, ALogP 4.57, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1Cc1cccs1
InChIKey: UWMDNLJXWAKDBP-MCOCGALXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 339.5, ALogP 4.71, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1Cc1ccco1
InChIKey: SQBKFFDFHSLEKG-MCOCGALXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 323.44, ALogP 4.24, HBA 3, HBD 1, PSA 36.61, QED 0.9
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)Cc1cc([N+](=O)[O-])c(F)cc1-3
InChIKey: OZWYSRUDBXCHMT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 324.36, ALogP 4.91, HBA 3, HBD 1, PSA 55.17, QED 0.51
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)Cc1c(F)cccc1-3
InChIKey: DQOHITXSZLLWAT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 279.36, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CCCc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: IBTVWQOYCRXIFM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 520.7, ALogP 5.16, HBA 5, HBD 1, PSA 70.08, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: FFWJMJCDPFQUJT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 528.67, ALogP 5.36, HBA 5, HBD 1, PSA 70.08, QED 0.35
Compound (SMILES): CCOC(=O)C(=CC=C(C(=O)OCC)N(C)C)Sc1ccccc1
InChIKey: VUOUYSYRFMCPBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in rat (peritoneal assay)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.45, ALogP 3.23, HBA 6, HBD 0, PSA 55.84, QED 0.31
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(oc4ccccc43)c21
InChIKey: ODCOFTJGVUCRGA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 263.34, ALogP 5.19, HBA 2, HBD 1, PSA 25.17, QED 0.6
Compound (SMILES): CC1=CC(C)(C)Nc2cc(F)c3c(c21)Cc1cc(F)ccc1-3
InChIKey: YQCQOEFFZHSJQQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 297.35, ALogP 5.14, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): NC1=NCN(c2ccccc2)C(N)=N1
InChIKey: RLKGBZALMDTISP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 189.22, ALogP 0.09, HBA 5, HBD 2, PSA 80, QED 0.66
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)[C@@H]3CN(C)CC[C@H]3c3ccc(Cl)cc3)cc2)C1
InChIKey: SEIQXEMHCYOXBR-GASGPIRDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter by inhibition of [3H]NE uptake into rat nerve endings (synaptosomes)
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 607.63, ALogP 5.7, HBA 4, HBD 2, PSA 64.68, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: OEVPCWZBGFRZNA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 528.67, ALogP 5.36, HBA 5, HBD 1, PSA 70.08, QED 0.35
Compound (SMILES): CCO/C(O)=C(/C=CC(=O)C(=O)c1ccccc1)Sc1ccccc1
InChIKey: FVPFRYPPVJMFJY-RBYBPLLVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in rat (peritoneal assay)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.43, ALogP 4.55, HBA 5, HBD 1, PSA 63.6, QED 0.19
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: QJBNZULODBFWMG-MHZLTWQESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 503.6, ALogP 5.47, HBA 4, HBD 1, PSA 61.88, QED 0.4
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
InChIKey: MDMWHKZANMNXTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 347.41, ALogP 4.24, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): Oc1ccc2c(c1)CCN(Cc1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: GYKURIAKKZGNMS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 428.58, ALogP 5.01, HBA 4, HBD 1, PSA 35.94, QED 0.57
Compound (SMILES): Cc1cc(O)cc2c1S[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: ATTRNIIVHKTCGI-IAPPQJPRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 477.63, ALogP 6.24, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): c1ccc(CN2CCC(CCc3n[nH]c4ccccc34)CC2)cc1
InChIKey: NPZKLBFCTYVTBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.45, ALogP 4.41, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OC)cc1
InChIKey: HZKLUBCHTUBBKC-ZXAYODBVSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.67, ALogP 6.87, HBA 4, HBD 3, PSA 105.09, QED 0.09
Compound (SMILES): Oc1ccc2c(c1)CCN(Cc1ccc3c(c1)OCO3)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: GPCYFQNZUYGLEL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 472.59, ALogP 4.74, HBA 6, HBD 1, PSA 54.4, QED 0.54
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1Cc2cc(O)ccc2C(c2ccc(O)cc2)C1
InChIKey: LXRCRKABAIYOCQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 431.51, ALogP 4.59, HBA 4, HBD 2, PSA 77.84, QED 0.5