lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c1Cl
InChIKey: MBUKSPHJVDZOKR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 348.81, ALogP 4.1, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(CCCCNC3=Nc4ccccc4OC3)CC2)cc1
InChIKey: HNIJOAWTFLCFJN-WLHGVMLRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at cloned human D3 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 364.49, ALogP 3.3, HBA 5, HBD 1, PSA 40.1, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN
InChIKey: ISHAKGBNYWIIMP-PXNSSMCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 353.47, ALogP 1.79, HBA 4, HBD 3, PSA 92.58, QED 0.78
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: BGZKIXYCRZWYDF-MRXNPFEDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.93, ALogP 4.62, HBA 7, HBD 3, PSA 87.89, QED 0.51
Compound (SMILES): Oc1cc2ncn(-c3ccccc3)c2cc1O
InChIKey: FUGNZKDWKNTIQF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 226.24, ALogP 2.44, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1OC
InChIKey: DQTIAPJPNNWWDC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.29, ALogP 3.04, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: QXZGBUJJYSLZLT-FDISYFBBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human recombinant bradykinin 2 receptor expressed in CHO cells assessed as inhibition of bradykinin-induced intracellular calcium mobilization
Measurement: EC50 = 0.04898 nM (pChEMBL 10.3100004196167)
Descriptors: MW 1060.23
Compound (SMILES): CC(/C=C/[C@@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HOBAOKGYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing retinoic acid receptor RAR gamma
Measurement: EC50 = 1779 nM (pChEMBL 5.75)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HYMPPABESA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR beta
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]12CCC[C@@]1(c1ccc3c(c1)C(C)(C)CCC3(C)C)C2)=C\C(=O)O
InChIKey: WYLRCUSVWGFVQB-FCYKCFNLSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR alpha
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.56, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CCCCCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)ccc1OC
InChIKey: LGBBTSHNLLSNTC-OQHXPNFOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human Cannabinoid receptor 1 expressed in CHO cells by using CP-55940 as Radioactive tracer
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 441.52, ALogP 3.88, HBA 6, HBD 2, PSA 94.09, QED 0.29
Compound (SMILES): CCCCNC1CCc2n[nH]cc2C1
InChIKey: XIWDNPJISURRAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against dopamine receptor D2 in calf corpus striatum using [3H]spiperone as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 193.29, ALogP 1.66, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(-n3cnc4cc(C#N)ccc43)cc12
InChIKey: KVKYGVOAHGNAKZ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Tested in vitro for receptor binding affinity to 5-hydroxytryptamine 1D receptor in bovine caudate using [3H]5-HT radioligand
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 355.45, ALogP 4.02, HBA 4, HBD 1, PSA 60.64, QED 0.6
Compound (SMILES): CC(CC(=O)O)(CC(=O)O)c1ccccc1
InChIKey: LEHVKCUBJITYCL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 222.24, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)n[nH]2)CC1
InChIKey: RBXJHORKDXVNCU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was evaluated for its binding affinity towards COS cell membrane expressing the human Alpha-1B adrenergic receptor
Measurement: Ki = 3915 nM (pChEMBL 5.409999847412109)
Descriptors: MW 411.55, ALogP 3.03, HBA 5, HBD 1, PSA 64.7, QED 0.76
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)nc(N)n2)CC1
InChIKey: BFLQALILHDTZOK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was evaluated for its binding affinity towards COS cell membrane expressing the human Alpha-1B adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 2.68, HBA 7, HBD 1, PSA 87.82, QED 0.71
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: MTWKPLOOPDPZCJ-SFHVURJKSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: In vitro inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I of rat heart mitochondria
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 392.61, ALogP 2.04, HBA 4, HBD 1, PSA 86.3, QED 0.3
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
InChIKey: JWUBBDSIWDLEOM-DTOXIADCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.65, ALogP 6.73, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(Cc4cccc(Cl)c4)CC3)[nH]n2)cc1
InChIKey: KYOJMOVGLXPOHH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 386.33, ALogP 5.76, HBA 2, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): c1ccc(Cc2cc(C3CCN(Cc4ccccc4)CC3)[nH]n2)cc1
InChIKey: QAPWGFAFNBTWSU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 331.46, ALogP 4.38, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): Cc1cc(O)ccc1C[C@@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: KEUIDCYDWUYLMB-NJRQHTIISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for the percentage of maximum inhibition at Opioid receptor delta 1
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 659.83, ALogP 1.42, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COc1cc(C[C@H](N)C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC2(C)C)ccc1O
InChIKey: LKDXELPLORFJQR-WNLYKICVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its ability to displace [3H]- CTOP (mu opioid receptor selective ligand)
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 675.83, ALogP 1.12, HBA 10, HBD 7, PSA 209.18, QED 0.2
Compound (SMILES): O=C(O)C(c1ccccc1)S(=O)(=O)O
InChIKey: USNMCXDGQQVYSW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards Src protein tyrosine kinase SH2 domain using scintillation proximity binding assay (SPA)
Measurement: IC50 = 192000 nM (pChEMBL 3.7200000286102295)
Descriptors: MW 216.21, ALogP 0.7, HBA 3, HBD 2, PSA 91.67, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)on2)CC1
InChIKey: DSMKEQAYQKRDDL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was evaluated for its binding affinity towards COS cell membrane expressing the human Alpha-1B adrenergic receptor
Measurement: Ki = 4456 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.53, ALogP 3.3, HBA 6, HBD 0, PSA 62.05, QED 0.7
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3cc(F)cc(F)c3)n2)cc1)C(=O)O
InChIKey: HLFFVADRJBLYLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.4, ALogP 4.01, HBA 6, HBD 1, PSA 94.68, QED 0.56
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-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 384.65, ALogP 7.62, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: OJUQGPYQUAXREA-WJNSRDFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for its inhibitory potency against opioid receptor delta of Mouse vas deferens
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 690.8, ALogP 1.02, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3C=C(O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: IWDKQFKJJQRUSL-XKZJSZITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for its inhibitory potency against opioid receptor delta of Mouse vas deferens
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 673.86, ALogP 1.96, HBA 9, HBD 7, PSA 199.95, QED 0.23
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(CC4CCCCC4)CC3)[nH]n2)cc1
InChIKey: GTMVYXIUBGBXAW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 357.93, ALogP 5.49, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(N)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: DRVAKLOZNKQVGM-TZYAJKAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for its inhibitory potency against delta opioid receptors of Mouse vas deferens
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 660.82, ALogP 0.69, HBA 10, HBD 8, PSA 225.97, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)c1ccccc1
InChIKey: VMTCEUXGAGRBNX-OZXSUGGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 457.57, ALogP 3.26, HBA 4, HBD 3, PSA 95.66, QED 0.53
Compound (SMILES): CC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: CVBFXYSQQQVPOA-UGKGYDQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 395.5, ALogP 1.97, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): Cc1cc(C2CCN(Cc3ccccc3)CC2)[nH]n1
InChIKey: BRZAPKIDJOPKEJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 255.37, ALogP 3.1, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(CCCc4ccccc4)CC3)[nH]n2)cc1
InChIKey: NBVOTNJROVCMMX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 379.94, ALogP 5.54, HBA 2, HBD 1, PSA 31.92, QED 0.61
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(C)(C)C)cc3)n2)cc1)C(=O)O
InChIKey: UNOREIGWESJDHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.52, ALogP 5.03, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(=O)O
InChIKey: JGVVJDWQQMDOFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 466.41, ALogP 4.63, HBA 7, HBD 1, PSA 103.91, QED 0.46
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O
InChIKey: TWCAQPUTMNMHKG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.41, ALogP 4.76, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): Cc1c(-c2ccccc2)n[nH]c1C1=CCN(CCc2ccccc2)CC1
InChIKey: YYWRRBMZAGSBNZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 343.47, ALogP 4.72, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)C(C)(C)C
InChIKey: OWRPMMAPXSPOTG-REWPJTCUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.58, ALogP 2.99, HBA 4, HBD 3, PSA 95.66, QED 0.67
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: ORZXYSPOAVJYRU-HOTGVXAUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 330.38, ALogP 1.98, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(C)C)cc3)n2)cc1)C(=O)O
InChIKey: JTOAFJBWGZQGSU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.5, ALogP 4.86, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): CCCCCCCCCCS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIKey: PBVMZBODCAFBMJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Inhibitory activity against rat heart mitochondrial carnitine palmitoyltransferase 1b using [14C]palmitoyl-CoA as radioligand
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 364.55, ALogP 1.26, HBA 4, HBD 1, PSA 86.3, QED 0.35
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)[C@@H]1C[C@@H]1c1ccccc1)N1CCCC1
InChIKey: OPGLCXSPDRPQFL-WKXIVMOISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.48, ALogP 3.18, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): NC(N)=NCCCC(N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O
InChIKey: YMROZBYZFLPAPA-RONNJKQASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Ability to bind to human cloned B1 receptor in competition binding experiments with [3H][des-Arg10,Leu9]-Kallidin.
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1072.24
Compound (SMILES): NC(N)=NCCCC(N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)NC(C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O)C1Cc2ccccc2C1
InChIKey: BBKUNIDRTSPPPW-XBNUIVHSSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Ability to bind to human cloned B1 receptor in competition binding experiments with [3H][des-Arg10,Leu9]-Kallidin.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1092.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNCc1ccccc1
InChIKey: ZXCCLWMAQYTFDD-IGKIAQTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 443.59, ALogP 3.62, HBA 4, HBD 3, PSA 78.59, QED 0.52
Compound (SMILES): Cc1ccnc(N2CCN(CCC3Cn4c(-c5cc(C)c(O)c(C)c5)c(C)c5cc(O)cc(c54)O3)CC2)c1
InChIKey: PWQSGDXLYIZACP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase in guinea pig leukocytes was determined
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 512.65, ALogP 5.32, HBA 7, HBD 2, PSA 73.99, QED 0.38
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: OPZKBPQVWDSATI-KHPPLWFESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 1648.2 nM (pChEMBL 5.78000020980835)
Descriptors: MW 417.63, ALogP 7.05, HBA 3, HBD 2, PSA 58.56, QED 0.2
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O
InChIKey: BLJCSKWXDQZJDL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.89, ALogP 4.43, HBA 6, HBD 1, PSA 94.68, QED 0.51
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O
InChIKey: STGWLVIBJLXXID-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.43, ALogP 3.92, HBA 6, HBD 1, PSA 94.68, QED 0.54
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1O)N2C
InChIKey: ZBVHUAVLYQHNQZ-MPCAOIJTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine Transporter Affinity against rat whole brain using [3H]nisoxetine radioligand
Measurement: IC50 = 34838 nM (pChEMBL 4.460000038146973)
Descriptors: MW 473.31, ALogP 2.96, HBA 6, HBD 1, PSA 76.07, QED 0.54
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: XEPFHKQJFACXEY-IIZPIQPGSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 636.71, ALogP -1.48, HBA 9, HBD 8, PSA 281.86, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(C)C)C(N)=O
InChIKey: LDHHIRRNVJPPGJ-IVIIFCHOSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 560.74, ALogP 0.89, HBA 6, HBD 6, PSA 185.51, QED 0.14
Compound (SMILES): CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: DRYOOKNGVAFKRA-CHLMOITFSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 531.7, ALogP 1.57, HBA 5, HBD 5, PSA 159.49, QED 0.22
Compound (SMILES): COc1ccc2[nH]c(-c3cc(C)c(O)c(C)c3)c(C)c2c1
InChIKey: OZFHUMGEWVYBRM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase in guinea pig leukocytes was determined
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 281.36, ALogP 4.47, HBA 2, HBD 2, PSA 45.25, QED 0.73
Compound (SMILES): CCNC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: AKFDHTVXZQKREB-UGKGYDQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 424.55, ALogP 2.15, HBA 4, HBD 4, PSA 107.69, QED 0.57
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(Cc4ccccc4)C3)[nH]n2)cc1
InChIKey: HISVPUHXONHOSX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 337.85, ALogP 4.72, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): Clc1ccc(-c2cc(C3CCCCN3Cc3ccccc3)[nH]n2)cc1
InChIKey: HZAQPOKTYPPOTH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 351.88, ALogP 5.46, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): Clc1ccc(-c2cc(C3CCCN(Cc4ccccc4)C3)[nH]n2)cc1
InChIKey: RKWDQZZKDQAENU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 351.88, ALogP 5.11, HBA 2, HBD 1, PSA 31.92, QED 0.71
Compound (SMILES): c1ccc(CCN2CCC(c3cc(-c4ccncc4)[nH]n3)CC2)cc1
InChIKey: HXHXEJHGUJSCBJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 332.45, ALogP 3.89, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Cl
InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): CCc1c(C2CCN(Cc3ccccc3)CC2)n[nH]c1-c1ccc(Cl)cc1
InChIKey: GJUDGMHZQOXKJL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 379.94, ALogP 5.67, HBA 2, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): Cc1c(C2CCN(Cc3ccccc3)CC2)n[nH]c1-c1ccc(Cl)cc1
InChIKey: GWSJSKIZAIMZOZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 365.91, ALogP 5.42, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)c2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: MAYLVNQSAJCEEF-XGMLMNQMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1062.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: VSEYLDNPHYTJMJ-AVTOYXFISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 1076.31
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(C(=O)O)C(=O)O)c(C(=O)O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: CGOGPQNYHFBUEF-NSOVKSMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards Src protein tyrosine kinase SH2 domain using scintillation proximity binding assay (SPA)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 629.67, ALogP 3.05, HBA 6, HBD 5, PSA 190.41, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNCC(C)(C)C
InChIKey: LSZXSXIVNDQCSM-URXFXBBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 423.6, ALogP 3.47, HBA 4, HBD 3, PSA 78.59, QED 0.66
Compound (SMILES): Cc1cc(C=O)c(OP(=O)(O)O)c(C=O)c1
InChIKey: NAYNUXXSJZLKPW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src SH2 domain in scintillation proximity binding assay (SPA)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 244.14, ALogP 1.09, HBA 4, HBD 2, PSA 100.9, QED 0.61
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1)N2C
InChIKey: BRRFCLVJGYVEQO-PFSRBDOWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine Transporter Affinity against rat whole brain using [3H]nisoxetine radioligand
Measurement: IC50 = 18458 nM (pChEMBL 4.730000019073486)
Descriptors: MW 429.25, ALogP 2.47, HBA 5, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(I)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: GJRSLVSQJOSXJL-TZYAJKAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for its inhibitory potency against Opioid receptor delta 1 of Mouse vas deferens
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 771.7, ALogP 1.72, HBA 9, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CN1CCC(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIKey: HSWZTUYZQLIVNT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki > 1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 275.78, ALogP 3.54, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): Nc1nc(N)c2cc(/C=C/C(=O)Oc3ccccc3)ccc2n1
InChIKey: DGAFGQKBZPRSOB-VQHVLOKHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 306.32, ALogP 2.41, HBA 6, HBD 2, PSA 104.12, QED 0.44
Compound (SMILES): C[C@H](CS)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: XYVFGQVIZOKXTN-KCJUWKMLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 265.33, ALogP 1.59, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): O=C(c1ccccc1)c1cc2ncnc(Nc3ccc4[nH]ccc4c3)c2s1
InChIKey: UVCZDNANYMDIHR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.44, ALogP 5.15, HBA 5, HBD 2, PSA 70.67, QED 0.43
Compound (SMILES): Nc1nc(N)c2nc(COC(=O)c3ccccc3)cnc2n1
InChIKey: NNIMSHNIRHMFMH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 296.29, ALogP 0.94, HBA 8, HBD 2, PSA 129.9, QED 0.68
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C)CC2)cc1
InChIKey: NLPICQLAIKGJBE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 370.47, ALogP 1.61, HBA 6, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CC(C)(CO)NCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: KJTNEZSZMBPREH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 443.58, ALogP 5.44, HBA 6, HBD 4, PSA 85.86, QED 0.27
Compound (SMILES): COc1ccc(CN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KLYIBVBIKFMTRO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.51, ALogP 2.02, HBA 7, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2)c1C
InChIKey: XZUSGIGEWAJBBM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 252.29, ALogP 2.09, HBA 4, HBD 1, PSA 72.2, QED 0.91
Compound (SMILES): Cc1c(COC(=O)c2ccccc2)cnc2nc(N)nc(N)c12
InChIKey: GZOPYAIMWCUEBZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 309.33, ALogP 1.85, HBA 7, HBD 2, PSA 117.01, QED 0.71
Compound (SMILES): C[C@H](NP(=O)(O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: VUEMZVPEAVUVHY-JSGCOSHPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 354.34, ALogP 1.47, HBA 3, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-n3cnc4cccnc43)cc12
InChIKey: SZSNAHWJFCIUBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Tested in vitro for receptor binding affinity to 5-hydroxytryptamine 1D receptor in bovine caudate using [3H]5-HT radioligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 305.39, ALogP 3.01, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): CC(=O)OCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: XXVZTPANYOHTEZ-GCBQAYLCSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 547.65, ALogP -0.06, HBA 7, HBD 5, PSA 185.79, QED 0.19
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-QYZOEREBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GIAZPLMMQOERPN-YUMQZZPRSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 214.26, ALogP 0.05, HBA 3, HBD 2, PSA 83.63, QED 0.69
Compound (SMILES): COc1ccc(CCN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: VUXKPYYMTYYYCJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 448.54, ALogP 2.06, HBA 7, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: QZAKHVZDCIZWMH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 464.56, ALogP 3.32, HBA 6, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): c1ccc(CCCN(c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)n2ccnc2)cc1
InChIKey: VTLQAHPWBDJOFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.59, ALogP 6.02, HBA 7, HBD 2, PSA 74.66, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12
InChIKey: HQUJODHGYIPBGV-QFIPXVFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human Cannabinoid receptor 1 expressed in CHO cells by using CP-55940 as Radioactive tracer
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.58, ALogP 2.8, HBA 7, HBD 1, PSA 82.03, QED 0.48
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: VHGFDTMMPXZRAF-HCUBDLJJSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 553.66, ALogP 1.2, HBA 6, HBD 5, PSA 168.72, QED 0.24
Compound (SMILES): OCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: IUNORHVEZRZFIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.53, ALogP 5.27, HBA 5, HBD 4, PSA 72.97, QED 0.27
Compound (SMILES): O=C(O)CNC(=O)CCS
InChIKey: FSCGLKWYHHSLST-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): C[C@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YIMJMPFFIWOIDL-UIFIKXQLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.51, ALogP 2.7, HBA 4, HBD 2, PSA 103.78, QED 0.63
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nnnn3CC(=O)O)CO[C@@H]21
InChIKey: OMVKDWDUCSMCMK-IAPPQJPRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 624.63, ALogP 0.76, HBA 13, HBD 3, PSA 195.3, QED 0.11
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-FHWLQOOXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 13.59 nM (pChEMBL 7.869999885559082)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): CC(/C=C/C1=C(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: VYBMNAKWMZVNRX-WDWAOICLSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing retinoic acid receptor RAR gamma
Measurement: EC50 = 1146 nM (pChEMBL 5.940000057220459)
Descriptors: MW 364.53, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/[C@@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-KNPWSOMWSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR beta
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): c1ccc(NCCN(c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)n2cccc2)cc1
InChIKey: TUGBVZCJQUNZOM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.59, ALogP 6.1, HBA 7, HBD 3, PSA 73.8, QED 0.25
Compound (SMILES): COc1ccc(OC)c(C(=O)OCc2ccc3nc(N)nc(N)c3c2)c1
InChIKey: AVJYQOKXESFSHO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 354.37, ALogP 2.17, HBA 8, HBD 2, PSA 122.58, QED 0.67
Compound (SMILES): OCCOCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: FTHVRWNSFRDQNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.59, ALogP 5.29, HBA 6, HBD 4, PSA 82.2, QED 0.21
Compound (SMILES): OCCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: MDSJWBBQCSEPDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.56, ALogP 5.66, HBA 5, HBD 4, PSA 72.97, QED 0.24
Compound (SMILES): CCc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: JXCXAVJWSVRLGZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 359.25, ALogP 3.42, HBA 4, HBD 1, PSA 72.2, QED 0.91
Compound (SMILES): CCc1ccc(CC)c(S(=O)(=O)Nc2onc(C)c2C)c1
InChIKey: ZVVDJHXVMSJPFJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 308.4, ALogP 3.22, HBA 4, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(Cl)c2C)c1Br
InChIKey: UXPAHOXAMUURFG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 365.64, ALogP 3.51, HBA 4, HBD 1, PSA 72.2, QED 0.9
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1Br
InChIKey: WBNIPOYXTLRYMD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 362.16, ALogP 2.45, HBA 6, HBD 1, PSA 115.34, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Br)cc2)c1Br
InChIKey: QGJVRRXWJMLVMT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 396.06, ALogP 3.31, HBA 4, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): Cc1c(CO)cnc2nc(N)nc(N)c12
InChIKey: YYQGALGCAWKAKY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 205.22, ALogP -0.01, HBA 6, HBD 3, PSA 110.94, QED 0.6
Compound (SMILES): COc1cc(C(=O)OCc2ccc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: BAGKYHYPCLBURO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 384.39, ALogP 2.18, HBA 9, HBD 2, PSA 131.81, QED 0.61
Compound (SMILES): OCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: FQINJZOKZQVKKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 372.45, ALogP 5.08, HBA 5, HBD 3, PSA 73.83, QED 0.41
Compound (SMILES): c1csc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)c1
InChIKey: YXIIIHIHDBMOTL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 348.46, ALogP 5.64, HBA 5, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): c1cc(Nc2ccc3[nH]ccc3c2)c2sc(-c3ccc(CNCCN4CCNCC4)cc3)cc2n1
InChIKey: CCUYECGXGAFGTM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 482.66, ALogP 5.18, HBA 6, HBD 4, PSA 68.01, QED 0.23
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccccc3)ccc2n1
InChIKey: SQHNSLWKFCXHKZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 265.32, ALogP 2.41, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-QRVBRYPASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 14.71 nM (pChEMBL 7.829999923706055)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4