lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](C)CO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VDUMTSIKQQNNNR-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 414.89, ALogP 3.34, HBA 5, HBD 2, PSA 80.56, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-DLBZAZTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on cloned hamster Alpha-1B adrenergic receptor
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(Cl)cccc3C2)NC1=O
InChIKey: PIYXFYPHLODUHH-MVZZTEKNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human melanocortin receptor (hMC1R) using NDP-MSH as radioligand
Measurement: IC50 = 14790 nM (pChEMBL 4.829999923706055)
Descriptors: MW 1024.62
Compound (SMILES): CS(C)(=O)=O
InChIKey: HHVIBTZHLRERCL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 94.14, ALogP -0.34, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccccc1
InChIKey: NFBAXHOPROOJAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 222.24, ALogP 2.85, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CC(C)CCCC(C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)N(C)C1C[C@@H]3c1ccccc1
InChIKey: GCQGLOANGDRCOP-PZOULAFKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 477.78, ALogP 8.32, HBA 1, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): CCN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(C)CCCC(C)C)C3[C@@H](C)CC12
InChIKey: ZWYOUKDNWVHYPO-BGLQLSEMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 429.73, ALogP 7.56, HBA 1, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: OZQHHXAYNRRVBN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 593.73, ALogP 4.9, HBA 6, HBD 3, PSA 130.6, QED 0.17
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc(-c2ccc(C(=N)N)cc2)cc1
InChIKey: KCQIXXZEEFUYGH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): CC(C)Cc1ccc(C(Nc2cccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)c2)c2ccc(CC(C)C)cc2)cc1
InChIKey: LACIBZRFAYFTOV-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 600.8, ALogP 9.34, HBA 4, HBD 2, PSA 71.33, QED 0.12
Compound (SMILES): CC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: FCLHZVTXXAVKHH-NVQGEFCDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome Cytochrome P450 19A1
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): C#C[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: JTFYIUMDFFPNCQ-HWYUWTSOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome Cytochrome P450 19A1
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 310.44, ALogP 3.95, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1cccc(-c2cccc(C(=N)N)c2)c1
InChIKey: RBIWJXSOVFBRMA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): CC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: FCLHZVTXXAVKHH-HWYUWTSOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome Cytochrome P450 19A1
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CCCCCCCCCC[C@H]1CC[C@H]2[C@H](O)CCCN2C1
InChIKey: ASQOQJYHIYYTEJ-GBESFXJTSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Evaluated for its activity to inhibit rat liver 2,3-oxidosqualene-lanosterol cyclase, activity expressed as Ki
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 295.51, ALogP 4.75, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1
InChIKey: NJDUWAXIURWWLN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.69, ALogP 3.5, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CCc1nc2c([N+](=O)[O-])c(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: JPZAPLAFJYUWQP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 513.6, ALogP 4.83, HBA 7, HBD 3, PSA 147.15, QED 0.14
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1cccc(-c2ccc(C(=N)N)cc2)c1
InChIKey: NCFLYHHOMLLYCQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: WSLTYZVXORBNLB-KAYWLYCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SR140333 from human recombinant NK1 receptor expressed in CHO cells
Measurement: EC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 508.45, ALogP 5.68, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccccc1-3
InChIKey: BZKUYNBAFQJRDM-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor D1
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 235.33, ALogP 3.44, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CN1C(=S)OC(C)(C)c2cc(-c3cccc(Br)c3)ccc21
InChIKey: SIMDIPRHWWBILA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of [3H]P4 to progesterone receptor (PR) of human T47D breast carcinoma cells
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 362.29, ALogP 5.1, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CCCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: UYOQAIUOBLCZNG-CQPDLKSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome Cytochrome P450 19A1
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 342.52, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
InChIKey: WMUIIGVAWPWQAW-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 419.48, ALogP 5.04, HBA 5, HBD 1, PSA 68.23, QED 0.52
Compound (SMILES): CCCCCCCCCC[C@@H]1CC[C@H]2[C@H](O)CCCN2C1
InChIKey: ASQOQJYHIYYTEJ-CEXWTWQISA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Evaluated for its activity to inhibit rat liver 2,3-oxidosqualene-lanosterol cyclase, activity expressed as Ki
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.51, ALogP 4.75, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: GPQZGTVZFASECT-XTORZRHISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome Cytochrome P450 19A1
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 328.5, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CCN1C(=S)OC(C)(C)c2cc(-c3cc(F)cc(C#N)c3)ccc21
InChIKey: CFQMMYOYPCDNTL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of [3H]P4 to progesterone receptor (PR) of human T47D breast carcinoma cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 340.42, ALogP 4.74, HBA 3, HBD 0, PSA 36.26, QED 0.74
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: XRCFXMGQEVUZFC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 252.27, ALogP 2.86, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: CLRWWCPGUDJRNE-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor beta
Measurement: AC50 < 1 nM (pChEMBL 9)
Descriptors: MW 398.55, ALogP 7.38, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc(-c2cccc(C(=N)N)c2)cc1
InChIKey: JOJOIJJNZOVEKT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): COc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: NFFXEUUOMTXWCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for Peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Kd = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 438.43, ALogP 3.54, HBA 5, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): CCO[C@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
InChIKey: WMUIIGVAWPWQAW-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Receptor binding affinity to human Peroxisome proliferator activated receptor gamma against [3H]ragalitazar radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.48, ALogP 5.04, HBA 5, HBD 1, PSA 68.23, QED 0.52
Compound (SMILES): C=CCN1CCC2Cc3c(O)cccc3C[C@H]21
InChIKey: GNOHLPXINNYCLR-TYZXPVIJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 229.32, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: JDJHTJNBMZSSLK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPAR gamma
Measurement: EC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 457.53, ALogP 6.18, HBA 5, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIKey: CXGTZJYQWSUFET-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Binding affinity for murine peroxisome proliferator activated receptor gamma
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.47, ALogP 2.68, HBA 6, HBD 1, PSA 99.13, QED 0.57
Compound (SMILES): CCc1nc2c(NC(C)=O)c(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: IMFOAYUDZBQOFF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 525.66, ALogP 4.88, HBA 6, HBD 4, PSA 133.11, QED 0.2
Compound (SMILES): CN1C(=S)OC(C)(C)c2cc(-c3cc(F)cc(Br)c3)ccc21
InChIKey: AAZLXHMTANMOOL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of [3H]P4 to progesterone receptor (PR) of human T47D breast carcinoma cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.28, ALogP 5.24, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): O=C(CCCN1CCC(NC(=O)c2ccccc2)CC1)c1ccccc1
InChIKey: VVSOHUNZJUMVHS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.46, ALogP 3.54, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(cccc3N(C)C)C2)NC1=O
InChIKey: HBIFBDPJBOXLAF-CGCPGLDKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor (hMC1R).
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1032.26
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(cccc3C(C)C)C2)NC1=O
InChIKey: WTILZTLRGPPYOW-MWAUWXHKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor (hMC1R).
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1031.27
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)O)cc2)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: CCGXUTGFPUFBMA-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor beta
Measurement: AC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.57, ALogP 7.68, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cnc2ccccc2c1-c1ccccc1
InChIKey: HOXMJKBXEYOSML-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 488.43, ALogP 7.21, HBA 2, HBD 0, PSA 33.2, QED 0.28
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CEKXKDBQOLAVMC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 502.46, ALogP 7.52, HBA 2, HBD 0, PSA 33.2, QED 0.27
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cc(Br)cc(C#N)c3)cc21
InChIKey: MPDWRXDQABCNLP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of [3H]P4 binding at progesterone receptor of human T47D breast carcinoma cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.27, ALogP 5.17, HBA 3, HBD 1, PSA 45.38, QED 0.7
Compound (SMILES): CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)[C@@]2(C)CCC1=O
InChIKey: VEBGFZDIXSWIAZ-NLVWCVCDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Binding affinity for human 5-alpha reductase 2 isozyme
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 542.56, ALogP 6.97, HBA 3, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCOCC1
InChIKey: WOSBEBRTYHKLTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human endothelial cell growth stimulate by endothelial growth factor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.88, ALogP 3.89, HBA 7, HBD 1, PSA 68.74, QED 0.61
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1ccccc1
InChIKey: NEXQLYFTKBAWDD-KFFMOSLCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.54, ALogP 4.54, HBA 3, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCN(C)CC1
InChIKey: GSFNVLNOUTVLFC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.93, ALogP 3.8, HBA 7, HBD 1, PSA 62.75, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIKey: UBEGVPCWEXAFEJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Binding affinity was tested on CEC-pretreated rat liver Alpha-1B adrenergic receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 530.07, ALogP 5.67, HBA 5, HBD 1, PSA 65.79, QED 0.31
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OC(C)C)CC3)cccc2c1=O
InChIKey: AJGRLCBBNXKRHK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Binding affinity was tested on CEC-pretreated rat liver Alpha-1B adrenergic receptor
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 539.68, ALogP 5.5, HBA 6, HBD 1, PSA 75.02, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: MNHDKMDLOJSCGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: WOJPQMHAJQJQJK-XXRHFDIKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 482.67, ALogP 5.81, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): Cc1c(O[C@@H](C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C
InChIKey: XWNSOVPLENXWNU-QHCPKHFHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 503.64, ALogP 7.14, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CN1C(=O)CC[C@@H]2c3ccc(Cl)cc3CC[C@H]21
InChIKey: WQBIOEFDDDEARX-CHWSQXEVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Binding affinity on rat 5-alpha reductase-2 isozyme
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 249.74, ALogP 2.99, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)CCSC)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: PMLQJXADXWPWHU-GOSISDBHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 475.01, ALogP 4.07, HBA 6, HBD 2, PSA 80.56, QED 0.49
Compound (SMILES): C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: QDGZDCVAUDNJFG-FXQIFTODSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.28, ALogP -0.83, HBA 7, HBD 4, PSA 130.05, QED 0.53
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccccc1Cl
InChIKey: PQRKWOSQTRDIPE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibition of [125I]AII specific binding towards Angiotensin II receptor in rat mesenteric membranes.
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 341.24, ALogP 4.21, HBA 3, HBD 1, PSA 55.12, QED 0.82
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: CPVZPPFHQBIJNB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against Dopamine receptor D3
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.93, ALogP 3.7, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: IQDPQNZYVDAQDB-XXRHFDIKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 551.56, ALogP 7.11, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCC1CCN(C)CC1
InChIKey: OORQGKRPXSYBAR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 489.39, ALogP 5.39, HBA 6, HBD 1, PSA 59.51, QED 0.48
Compound (SMILES): Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: DRZDMSPFGPTPER-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 272.69, ALogP 2.72, HBA 3, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): O=C(c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1)N1CCOCC1
InChIKey: SUSCRCGESBAMOT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.51, ALogP 2.93, HBA 5, HBD 0, PSA 51.24, QED 0.66
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2ccc(C(=O)N3CCC(C)CC3)cc2)cc1
InChIKey: GVTYNYBEBVWRFJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 408.59, ALogP 5.34, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): CC(C)[C@@H](NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: TVBUDTWGDVKZLU-DXISBFFWSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 580.62, ALogP 4.84, HBA 5, HBD 4, PSA 142.03, QED 0.2
Compound (SMILES): CC1CCN(C(=O)c2ccc(-c3ccc(OCCCN4CC[C@H](O)C4)cc3)cc2)CC1
InChIKey: ZRDMIXKRGONFQT-DEOSSOPVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 422.57, ALogP 4.06, HBA 4, HBD 1, PSA 53.01, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N1CCOCC1
InChIKey: ACOCIZXLRWIONJ-PAJIOFOTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 386.54, ALogP 2.76, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC(C)(C)CO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: MBLSUSPJGSASBD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 428.92, ALogP 3.73, HBA 5, HBD 2, PSA 80.56, QED 0.63
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN(C)c1ccncc1
InChIKey: HTZZYCNEQVCJJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.91, ALogP 5.08, HBA 7, HBD 1, PSA 72.4, QED 0.4
Compound (SMILES): Cc1c(C(=O)c2ccc3c(c2)OC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)O3)c2ccccc2n1CCCC(=O)O
InChIKey: SWSOLWZGKLCZDP-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 586.47, ALogP 8.02, HBA 5, HBD 1, PSA 77.76, QED 0.19
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
InChIKey: JTEGQNOMFQHVDC-NKWVEPMBSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin with excitation at 280 nm after 2 hrs by spectrofluorimetric analysis
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 229.26, ALogP -0.59, HBA 7, HBD 2, PSA 90.37, QED 0.7
Compound (SMILES): CC1CCN(C(=O)c2ccc(-c3ccc(OCCCN4[C@@H](C)CC[C@@H]4C)cc3)cc2)CC1
InChIKey: WWSWVZCIHWNVED-GOTSBHOMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 434.62, ALogP 5.87, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ZENOFYULYVVPCE-VUGWUCEWSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: The inhibition constant (Ki(nM)) by displacement of [125I]- HO-LVA radiolabeled ligand using membranes of CHO cells of human Vasopressin V1b receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1111.28
Compound (SMILES): CC[C@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: ZSYGHBADRJNZOU-AWEZNQCLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.92, ALogP 4.76, HBA 4, HBD 1, PSA 60.33, QED 0.63
Compound (SMILES): CC[C@@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: ZSYGHBADRJNZOU-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.92, ALogP 4.76, HBA 4, HBD 1, PSA 60.33, QED 0.63
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cccc(-c4ccc(C(=O)O)cc4)n3)ccc21
InChIKey: WVHLPGUOXHALCP-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor beta
Measurement: AC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.51, ALogP 6.46, HBA 2, HBD 1, PSA 50.19, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(c2nc3ccccc3s2)CC1
InChIKey: FSPUGBPPYQTYLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 dopamine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.44, ALogP 3.63, HBA 5, HBD 0, PSA 28.6, QED 0.74
Compound (SMILES): c1ccc2sc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1
InChIKey: BYHKGNWKJMGHGE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 353.45, ALogP 3.35, HBA 6, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2ccc(C(=O)N3[C@@H](C)CC[C@@H]3C)cc2)cc1
InChIKey: FLYWWCRTJJKAIV-SFTDATJTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 408.59, ALogP 5.48, HBA 3, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): CC(C)NCCCOc1ccc(-c2ccc(C(=O)N3[C@@H](C)CC[C@@H]3C)cc2)cc1
InChIKey: YZLRCAHWLPEQFF-PMACEKPBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 394.56, ALogP 5.13, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: ZXQUHVRIMPPGIY-FXDYGKIASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 552.56, ALogP 4.2, HBA 5, HBD 4, PSA 142.03, QED 0.22
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: KZGJMDFWRSCWQN-KGRUDDIFSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 637.67, ALogP 3.44, HBA 6, HBD 7, PSA 203.93, QED 0.05
Compound (SMILES): CCCCC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: AWDVWUQBYLGBCA-BVDFDZHASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 594.65, ALogP 5.37, HBA 5, HBD 4, PSA 142.03, QED 0.16
Compound (SMILES): CCOc1ccccc1N1CCN(c2nc3ccccc3s2)CC1
InChIKey: CVQCHUZYRQWPMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 dopamine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.46, ALogP 4.02, HBA 5, HBD 0, PSA 28.6, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccc(OCCCN3CCCC3)cc2)cc1)N1CCCC1
InChIKey: KINYVKAOICLKCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 378.52, ALogP 4.45, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CN1CCN(c2nc(N)nc3ccccc23)CC1
InChIKey: GORRKRHEHKVTEB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 243.31, ALogP 0.96, HBA 5, HBD 1, PSA 58.28, QED 0.81
Compound (SMILES): Cc1cc2c(cc1-c1ncc(-c3ccc(C(=O)O)cc3)s1)C(C)(C)CCC2(C)C
InChIKey: JTKODMXEKWGWCL-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor beta
Measurement: AC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 405.56, ALogP 6.83, HBA 3, HBD 1, PSA 50.19, QED 0.52
Compound (SMILES): N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O
InChIKey: ASNFTDCKZKHJSW-REOHCLBHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 189.13, ALogP -2.46, HBA 6, HBD 3, PSA 131.32, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: GZAZQKHMIYBBFL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cortical Histamine 1 receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.41, ALogP 4.09, HBA 3, HBD 0, PSA 36.26, QED 0.75
Compound (SMILES): CC1CCCN1C(=O)c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1
InChIKey: YGINOVSNROOLQF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 408.54, ALogP 4.08, HBA 4, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: PAIJMERJJOWHIB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 5064 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.56, ALogP 4.06, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(C)C)cc2)CC1
InChIKey: ZLRXCJAKKMCEBR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.51, ALogP 3.28, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC1=O
InChIKey: WIWCYQGRBALTGQ-VJXWITDGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human melanocortin receptor (hMC1R) for cAMP accumulation
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1039.25
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2ccc(C(=O)N3CCCC3C)cc2)cc1
InChIKey: YRBGYTGVTFSPQE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 394.56, ALogP 5.09, HBA 3, HBD 0, PSA 32.78, QED 0.56
Compound (SMILES): CC(C)NCCCOc1ccc(-c2ccc(C(=O)N3CCCC3C)cc2)cc1
InChIKey: LZMXLMWDXDQOJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 380.53, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177)
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: SNRZSONRAFJJSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 dopamine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.44, ALogP 3.62, HBA 4, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): Clc1cccc(N2CCN(c3nc4ccccc4s3)CC2)c1
InChIKey: VCQUFCMLNACVLG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 dopamine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.86, ALogP 4.28, HBA 4, HBD 0, PSA 19.37, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1
InChIKey: SDQSWBVZTABORA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 dopamine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 3.16, HBA 5, HBD 0, PSA 41.74, QED 0.74
Compound (SMILES): Cc1ncoc1-c1ccc(NC(=O)C(=O)NC(C)(C)C)cc1
InChIKey: QBCKNJRUWGSXDR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 2.5, HBA 4, HBD 2, PSA 84.23, QED 0.83
Compound (SMILES): CC1CCCN1C(=O)c1ccc(-c2ccc(OCCCN3[C@@H](C)CC[C@@H]3C)cc2)cc1
InChIKey: MQLACMNFOCBPJF-QIFDKBNDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 420.6, ALogP 5.62, HBA 3, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): C=CCN1C[C@H](C)N(C(c2ccccc2)c2ccccc2)C[C@H]1C
InChIKey: VODDPJUIQWNVTH-MOPGFXCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 320.48, ALogP 4.36, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Oc1ccccc1N1CCN(c2nc3ccccc3o2)CC1
InChIKey: KBYXPWRYTLGIIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 dopamine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 2.86, HBA 5, HBD 1, PSA 52.74, QED 0.79
Compound (SMILES): CN(C(=O)CCc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N(C(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](CCCCN)C(N)=O
InChIKey: SXYAVSQTBRVYRE-RIINPDRTSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: The inhibition constant (Ki(nM)) by displacement of [125I]- HO-LVA radiolabeled ligand using membranes of CHO cells of human Vasopressin V1b receptor
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1471.59
Compound (SMILES): CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)N(C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccc(O)cc3)N(C)C(=O)CCc3ccc(O)cc3)[C@@H](CCCCN)C(N)=O)ccc21
InChIKey: WUMOOBOQCBFZCV-FECLWYEOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: The inhibition constant (Ki(nM)) by displacement of [125I]- HO-LVA radiolabeled ligand using membranes of CHO cells of human Vasopressin V1b receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1525.73
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(OC(C)C)cc1
InChIKey: ZUFDUHYRGVUXON-OBEQGSJMSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 621.82, ALogP 7.31, HBA 6, HBD 2, PSA 83.39, QED 0.17
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2ccc(C(=O)NC(C)C)cc2)cc1
InChIKey: WQNKBCTUGFORBA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 368.52, ALogP 4.6, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): C[C@H]1CC[C@H](C)N1C(=O)c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1
InChIKey: BCJPDCQDUPNYGF-SFTDATJTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 422.57, ALogP 4.47, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccc(C(=O)N4CCCC4C)cc3)cc2)CC1
InChIKey: FOYKBJJFKMBMBU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 420.6, ALogP 5.48, HBA 3, HBD 0, PSA 32.78, QED 0.56
Compound (SMILES): CC1CCCN1C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1
InChIKey: BXVVUEGYPVYYSW-BVHINDKJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 408.54, ALogP 3.81, HBA 4, HBD 1, PSA 53.01, QED 0.71
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccc(C(=O)N4[C@@H](C)CC[C@@H]4C)cc3)cc2)CC1
InChIKey: XLLYVFMFBVAZQF-GOTSBHOMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 434.62, ALogP 5.87, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccc(C(=O)NC(C)C)cc3)cc2)CC1
InChIKey: BTGUYDVXWMHSLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 394.56, ALogP 4.99, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CC(C)N(C)C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1
InChIKey: YSYSQLLRQJPKIQ-QFIPXVFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 396.53, ALogP 3.67, HBA 4, HBD 1, PSA 53.01, QED 0.69
Compound (SMILES): O=C(O)CCC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: ZVNMEPDFTYGXFJ-WZDPVOGJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 610.6, ALogP 4.05, HBA 6, HBD 5, PSA 179.33, QED 0.15
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
InChIKey: XIYLRLVVCIVYNV-GFYZXZBBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 644.66, ALogP 5.13, HBA 6, HBD 5, PSA 162.26, QED 0.11
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CCC)CCC)cc2)CC1
InChIKey: FQQSKPUWXVJXNV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): C[C@H]1CC[C@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3[C@@H](C)CC[C@@H]3C)cc2)cc1
InChIKey: XTAKZISVCJZVCY-MLCQCVOFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 434.62, ALogP 6.01, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): CC1CCCN1C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](N(C)C)C3)cc2)cc1
InChIKey: AZDCRZSQRSOKCG-QBGQUKIHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 435.61, ALogP 4.38, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): Oc1ccc(C2=Cc3cc(O)ccc3C23Cc2ccccc2C3)cc1
InChIKey: NRJDKQAGGSKGKV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for Human Estrogen receptor-beta
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 326.4, ALogP 4.69, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): c1ccc2oc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1
InChIKey: KSTPQTROCLTJMM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 dopamine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 2.88, HBA 6, HBD 0, PSA 50.97, QED 0.73
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@H](CO)C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: WDFPKHUPZPMAJW-OAQYLSRUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 442.94, ALogP 3.98, HBA 5, HBD 2, PSA 80.56, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc([N+](=O)[O-])cc1O
InChIKey: SAUHQYBXEGARCC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of binding of IL-8 to membranes of cloned CXC chemokine receptor 1 expressed in CHO Cells using [125I]IL-8 radioligand
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 273.25, ALogP 2.94, HBA 4, HBD 3, PSA 104.5, QED 0.45
Compound (SMILES): Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
InChIKey: KVWDHTXUZHCGIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity of compound against neuronal Dopamine receptor D2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.44, ALogP 3.44, HBA 5, HBD 1, PSA 30.87, QED 0.81