lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
InChIKey: BQIPXWYNLPYNHW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.41, ALogP 2.27, HBA 5, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: DIEZJXWTECIOKW-ZABPBAJSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 598.74, ALogP 4.5, HBA 4, HBD 5, PSA 140.39, QED 0.21
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1
InChIKey: XQWHVDPOBWAWMI-MYJPUEAFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 596.73, ALogP 4.27, HBA 4, HBD 5, PSA 140.39, QED 0.21
Compound (SMILES): O=C(C1CCC[C@H]1B(O)O)[C@@H]1CCCN1
InChIKey: LCVPMHZPTXHLEJ-ASODMVGOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 88200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 211.07
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1C(=S)c2c(F)c(F)c(F)c(F)c2C1=S
InChIKey: VLHNOWFMGMZKJD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 411.49, ALogP 6.36, HBA 2, HBD 0, PSA 3.24, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GASXZKAGQYGRIY-YMVNVKPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1534.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AZBFJRKVMWGATI-DNDVRUBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 1319.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RFDXIJQFIPBGRW-JWXOTALOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 1575.99
Compound (SMILES): CC1CCN(CC[C@@H]2CCCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: BDPXTGHWVMUJCT-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards 5-hydroxytryptamine 7 receptor (human cloned receptor) in HEK 293 cells using [3H]5-CT as radioligand.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.59, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCC/N=C(S)/N=C1\C=CC(=C2c3ccc(O)cc3Oc3cc(O)ccc32)C(C(=O)O)=C1
InChIKey: AHJQEIQGFHCIAO-VGWSZZCHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Concentration required to produce a half-maximal FP signal at against FK506 binding protein 12 at ligand concentration of 100 nM
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 687.77, ALogP 5.24, HBA 9, HBD 4, PSA 175.39, QED 0.06
Compound (SMILES): O=C(O)/C=C/C(=O)NCCc1ccccc1
InChIKey: IREPTAJLMFBTRP-VOTSOKGWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 219.24, ALogP 0.99, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=S
InChIKey: YYDIYVZHDUOXFZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 395.42, ALogP 5.83, HBA 2, HBD 0, PSA 20.31, QED 0.28
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: VJTDBRLHPYYFBZ-OZBJMMHXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 1.95, HBA 6, HBD 3, PSA 124.52, QED 0.53
Compound (SMILES): O=C(O)/C=C/C(=O)NCCc1ccc(Cl)cc1
InChIKey: ASNQTQOSQYVBIA-AATRIKPKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 51714 nM (pChEMBL 4.289999961853027)
Descriptors: MW 253.69, ALogP 1.64, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): O=S(=O)(Nc1ccc2c[nH]nc2c1)c1ccc(Cl)cc1
InChIKey: ALCTZFTWBPOPAW-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 307.76, ALogP 3.02, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC(CP(=O)(O)O)CP(=O)(O)O
InChIKey: FFBIISIICFTESN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-induced inositol phosphate formation
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 399.67, ALogP 0.49, HBA 7, HBD 5, PSA 170.69, QED 0.33
Compound (SMILES): COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1
InChIKey: PAQZZCOZHPGCFW-UHFFFAOYSA-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 377.51, ALogP 2.78, HBA 5, HBD 3, PSA 84.78, QED 0.59
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PubChem BioAssay. Late stage assay provider counterscreen results for the probe development effort to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization: Luminescence-based biochemical AlphaScreen assay to identify inhibitors of HCV core dimerization. (Class of assay: confirmatory) 
Measurement: IC50  34800 nM (pChEMBL 4.458000183105469)
Descriptors: MW 536.89, ALogP 12.61, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: MXFWWQICDIZSOA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.5, ALogP 3.27, HBA 4, HBD 4, PSA 82.62, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12
InChIKey: FCGVBHISQBBIQF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Concentration required for 50% inhibition at binding site of human P-Glycoprotein (P-gp) in one-affinity model
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.37, ALogP 4.05, HBA 5, HBD 2, PSA 89.31, QED 0.33
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1
InChIKey: BLAFVGLBBOPRLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 371.36, ALogP 4.96, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild type human KNa1.1 expressed in HEK293T cells by patch-clamp electrophysiology method
Measurement: IC50 = 98390 nM (pChEMBL 4.010000228881836)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MZYDFYKGCPLSCB-AGRNAASLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against Endothelin A receptor in rabbit renal artery vascular smooth muscle membrane (ET-A)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1791.11
Compound (SMILES): CN1CCC[C@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIKey: RFEJUZJILGIRHQ-XRIOVQLTSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1
InChIKey: IGMQBINYIPIDJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2 (VEGFR-2)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.51, ALogP 6.16, HBA 4, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3cc([N+](=O)[O-])ccc3c1=O)CC2
InChIKey: GVALHBYTVPPPRH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 529.6, ALogP 4.11, HBA 9, HBD 0, PSA 102.97, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCCCCCCC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NHZQUBBECJWSBV-CFXZIQGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against Endothelin A receptor in rabbit renal artery vascular smooth muscle membrane (ET-A)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1637.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCCCC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DOBUMMJIGJNUMP-ANRTWLEFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against Endothelin A receptor in rabbit renal artery vascular smooth muscle membrane (ET-A)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1595.91
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
InChIKey: QYQDKDWGWDOFFU-IUODEOHRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.64, ALogP -0.65, HBA 13, HBD 3, PSA 172.46, QED 0.26
Compound (SMILES): Oc1[nH]c(Nc2cccc(OC(F)(F)F)c2)nc2ncnc1-2
InChIKey: WZTKEJACURKJOE-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.22, ALogP 2.65, HBA 6, HBD 3, PSA 95.95, QED 0.69
Compound (SMILES): O=C(Oc1ccccc1C(=O)O)c1ccccc1O
InChIKey: WVYADZUPLLSGPU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.23, ALogP 2.31, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): CC(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: RDJGLLICXDHJDY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production by enzyme immunoassay
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 242.27, ALogP 3.67, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(N2CCOCC2)cc1
InChIKey: KPROWBOLRNTBEQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type B receptor expressed in CHO-K1 cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 646.75, ALogP 5.17, HBA 6, HBD 2, PSA 114.53, QED 0.26
Compound (SMILES): Cc1cnc(C(=O)O)c[n+]1[O-]
InChIKey: DJQOOSBJCLSSEY-UHFFFAOYSA-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 154.12, ALogP -0.28, HBA 3, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(=O)Nc1ccncc1
InChIKey: ITYFHVLIAPNWSK-WIYYLYMNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 440.54, ALogP 3.09, HBA 5, HBD 4, PSA 120.42, QED 0.33
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(=O)Nc1ccccc1
InChIKey: JGLOGDIUSBZLOV-DENIHFKCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.56, ALogP 3.69, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(=O)NC1CCCCC1
InChIKey: WTMNDZGXJUPIBE-DENIHFKCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 445.6, ALogP 3.5, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: URGYPDKRIKINRO-GIFXNVAJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 481.64, ALogP 4.32, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(N(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: ZQWPDVNFHFFPFP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type B receptor expressed in CHO-K1 cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 604.71, ALogP 5.4, HBA 5, HBD 2, PSA 105.3, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: XAHWTAYXASVGFG-BPUDTRNYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 467.61, ALogP 3.93, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: URGYPDKRIKINRO-VDKIKQQVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 481.64, ALogP 4.32, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CC1(C)CC=C(c2ccc(Cl)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: KVOZBEGIILRVTE-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.92, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](O)C(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NXKGLSOWQLOKML-FPNNDXFKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 545.68, ALogP 3.93, HBA 5, HBD 5, PSA 127.76, QED 0.17
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C
InChIKey: VHDLIHHMSRFRJB-IEBWSBKVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 419.57, ALogP 2.97, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(=O)NC1CCCC1
InChIKey: OFJQHDDSKOHCOJ-WIYYLYMNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 431.58, ALogP 3.11, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc21
InChIKey: ZFFCQXUXSGUXST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mn+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 604.76, ALogP 5.75, HBA 8, HBD 4, PSA 116.4, QED 0.19
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(O)cc1
InChIKey: JPSKDACFMPXNMN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type B receptor expressed in CHO-K1 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 577.64, ALogP 5.04, HBA 5, HBD 3, PSA 122.29, QED 0.27
Compound (SMILES): O=C(NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: LLSCXYAYBZEUTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mn+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 606.78, ALogP 5.21, HBA 8, HBD 6, PSA 116.4, QED 0.1
Compound (SMILES): O=C(NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: BCDWFVITTFIUNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mn+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.4, ALogP 2.34, HBA 4, HBD 4, PSA 58.2, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IFBHRQDFSNCLOZ-YBXAARCKSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.25, ALogP -1.23, HBA 8, HBD 4, PSA 142.52, QED 0.4
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCCC1
InChIKey: QFNTWMUHQSWSOL-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 474.69, ALogP 3.4, HBA 5, HBD 5, PSA 116.48, QED 0.22
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccncc1
InChIKey: BCHMBMLRSWAURC-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 469.63, ALogP 2.52, HBA 6, HBD 5, PSA 129.37, QED 0.23
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1cccnc1
InChIKey: ZTBYLLNUDGMDBE-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 469.63, ALogP 2.52, HBA 6, HBD 5, PSA 129.37, QED 0.23
Compound (SMILES): CC1(C)CC=C(c2ccc(C(F)(F)F)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: IJTAKWJCOFQAIB-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 446.47, ALogP 6.92, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN
InChIKey: RMPOMJNWSMWXRV-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462.68, ALogP 3.4, HBA 5, HBD 5, PSA 116.48, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: ZOSNQMLKRGKNRN-JVVMDBNWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CCN(CC)c1ccc(-c2nc3ccccc3c(=O)n2CCN2CCc3cc(OC)c(OC)cc3C2)cc1
InChIKey: UEKORVCUZHVIDZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.65, ALogP 4.99, HBA 7, HBD 0, PSA 59.83, QED 0.32
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC
InChIKey: CGVWPQOFHSAKRR-NDEPHWFRSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 603.72, ALogP 5.02, HBA 9, HBD 0, PSA 117.15, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3ccc(N)cc3c1=O)CC2
InChIKey: OMIPYLXEHUBELO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 499.62, ALogP 3.79, HBA 8, HBD 1, PSA 85.85, QED 0.39
Compound (SMILES): COc1cccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: SPVJCKMDCFPHSX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 450.41, ALogP 4.72, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NFALCSTYLUFIHX-TWAFHRHTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against Endothelin A receptor in rabbit renal artery vascular smooth muscle membrane (ET-A)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1496.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: OETKRDJJNWJFOP-OUBBGVQJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against Endothelin A receptor in rabbit renal artery vascular smooth muscle membrane (ET-A)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1409.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: VEIVGAZRXCMCGI-QLTPMWFJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against Endothelin A receptor in rabbit renal artery vascular smooth muscle membrane (ET-A)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1670.93
Compound (SMILES): CCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN
InChIKey: FXSUUKJYFJRRCW-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 420.6, ALogP 2.22, HBA 5, HBD 5, PSA 116.48, QED 0.25
Compound (SMILES): COc1cccc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: FAAVUZJXYXGQAR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 422.36, ALogP 3.94, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CC(C)c1ccc(COc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)cc1
InChIKey: XENSBHMTRQEVRN-OKCVXOCRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 472.97, ALogP 6.67, HBA 4, HBD 2, PSA 70.92, QED 0.23
Compound (SMILES): Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: XOZLRRYPUKAKMU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.33, ALogP 2.3, HBA 4, HBD 1, PSA 38.96, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3ccc([N+](=O)[O-])cc3c1=O)CC2
InChIKey: NYPGJZWAUHDNPD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 529.6, ALogP 4.11, HBA 9, HBD 0, PSA 102.97, QED 0.25
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: LNAUHJFPPUQFSP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.38, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3cccc4ccccc34)CC2)c1
InChIKey: LNJYRDUSWBJTCS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 389.5, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: YXFLQXXMKGQVQR-ZFJSRUIDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.6, ALogP 4.51, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CC(C)(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: WQVQASAGIHVFJO-ZJSXRUAMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 466.62, ALogP 4.68, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: QZATUGXXMHCJRV-GIFXNVAJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 466.62, ALogP 4.9, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: YXFLQXXMKGQVQR-BPUDTRNYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.6, ALogP 4.51, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C
InChIKey: SLWFEUITEJIEHH-IEBWSBKVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 404.55, ALogP 3.55, HBA 3, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: IDHJMMZCVSLAEB-UANWIAGESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against Endothelin A receptor in rabbit renal artery vascular smooth muscle membrane (ET-A)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1869.16
Compound (SMILES): COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: FYHSMVNHGKEDAV-VDKIKQQVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 482.62, ALogP 4.14, HBA 4, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): COC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: FYHSMVNHGKEDAV-GIFXNVAJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 482.62, ALogP 4.14, HBA 4, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: UPKQNCPKPOLASS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation using a recombinant system
Measurement: Ki = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 440.58, ALogP 4.75, HBA 6, HBD 1, PSA 72.74, QED 0.45
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: QZATUGXXMHCJRV-VDKIKQQVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 466.62, ALogP 4.9, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c1
InChIKey: NMOZOQNFWYWZQF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 533.51, ALogP 4.06, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)NC1CCCCC1
InChIKey: KMQAVDUVVBJBAN-DENIHFKCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 430.59, ALogP 4.08, HBA 3, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: HMXIGWYKQCGDNX-GGXMVOPNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 529.68, ALogP 4.96, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: XAHWTAYXASVGFG-ZFJSRUIDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.61, ALogP 3.93, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: GWBNFTMMLYSBAT-ORYMTKCHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: ZOSNQMLKRGKNRN-ORYMTKCHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCc2ccccc21
InChIKey: FGDQQAHGMHOQDV-NGXZDTIWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.6, ALogP 3.56, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): COCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: GAGYIXNTGLUHEZ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 285.31, ALogP 1.92, HBA 7, HBD 2, PSA 85.09, QED 0.74
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-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 = 23999.9 nM (pChEMBL 4.619999885559082)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Oc1[nH]c(Nc2cccc(C(Cl)=C(Cl)Cl)c2)nc2ncnc1-2
InChIKey: KBBVZLCYVDAZBG-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 356.6, ALogP 4.1, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)Nc1ccccc1
InChIKey: PDWDMFQEOPBNJU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BDZ1 from CCK2R (unknown origin) expressed in CHO cells
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 519.56, ALogP 4.53, HBA 4, HBD 3, PSA 110.85, QED 0.33
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Br)n(-c2cccc(C(=N)N)c2)n1
InChIKey: DDTIONHAAAHZPD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 553.44, ALogP 3.79, HBA 6, HBD 4, PSA 156.95, QED 0.21
Compound (SMILES): Oc1[nH]c(Nc2cccc(C(Cl)C(F)(F)Cl)c2)nc2ncnc1-2
InChIKey: IKHHSQLCGHNGJW-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 360.15, ALogP 3.87, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(C)cc3)CC2)c1
InChIKey: LTPWRNUOYXUBGY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 353.47, ALogP 2.56, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: FUZCSYORSVGTRY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 357.43, ALogP 2.39, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CC(C)c1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: PJLLBNARZVLBBP-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.55, ALogP 7.02, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CCc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: PAPUNTBXECRLNI-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 406.53, ALogP 6.46, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Cc1cc(C)cc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)c1
InChIKey: KKVUNMOPDLOPLN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay
Measurement: Kd = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 406.53, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): OCCn1cnc2c(O)nc(Nc3cccc(C(F)(F)F)c3)nc21
InChIKey: HYRNWJJFRFEJQZ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 339.28, ALogP 2.29, HBA 7, HBD 3, PSA 96.09, QED 0.67