lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RITKWYDZSSQNJI-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1302.46
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JIGIJNKESDREHJ-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1626.84
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WJCMEGKDEGZUHU-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 392.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1642.84
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1cncc21
InChIKey: WXUJAQBSBZLVEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 276.26, ALogP 1.85, HBA 4, HBD 2, PSA 79.26, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c1ccnc(C)c1n2C
InChIKey: AJSYZGYPCGTQSU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 226.28, ALogP 3.04, HBA 3, HBD 0, PSA 27.05, QED 0.64
Compound (SMILES): COc1ccc2[nH]c3c[n+](C)ccc3c2c1
InChIKey: UXIBWQLCPYHBSH-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 213.26, ALogP 2.15, HBA 1, HBD 1, PSA 28.9, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1cc[n+](C)cc1n2C
InChIKey: DSZQQMUYRCNRKS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 227.29, ALogP 2.16, HBA 2, HBD 0, PSA 18.04, QED 0.58
Compound (SMILES): COc1ccc2[nH]c3c(C)[n+](C)ccc3c2c1
InChIKey: GKOBEAWUMYEQIP-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 227.29, ALogP 2.46, HBA 1, HBD 1, PSA 28.9, QED 0.64
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: JLSTVOPSMZBZSR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Binding affinity to rat NK3 receptor
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 427.46, ALogP 4.83, HBA 5, HBD 1, PSA 80.76, QED 0.47
Compound (SMILES): C[n+]1ccc2c(c1)[nH]c1ccc(O)cc12
InChIKey: FTXCPBMJKVPYRT-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 199.23, ALogP 1.85, HBA 1, HBD 2, PSA 39.9, QED 0.53
Compound (SMILES): Cn1c2ccc(O)cc2c2cc[n+](C)cc21
InChIKey: OEJPDCAOADNKRJ-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 213.26, ALogP 1.86, HBA 2, HBD 1, PSA 29.04, QED 0.57
Compound (SMILES): Cc1c2[nH]c3ccc(O)cc3c2cc[n+]1C
InChIKey: ICPRLZDLIOARIN-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 213.26, ALogP 2.16, HBA 1, HBD 2, PSA 39.9, QED 0.55
Compound (SMILES): Cc1c2c(cc[n+]1C)c1cc(O)ccc1n2C
InChIKey: CHMZSXAIQRLCLX-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 227.29, ALogP 2.17, HBA 2, HBD 1, PSA 29.04, QED 0.59
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1[nH]c(=O)c(CCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: AIOLFDZVYRFPMH-VMPREFPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activity at mu opioid receptor by guinea pig ileum assay
Measurement: IC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 620.8, ALogP 2.35, HBA 8, HBD 7, PSA 196.45, QED 0.13
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: IRSFLDGTOHBADP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.39, ALogP 4.31, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: FQAUQBOULILEAV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.31, ALogP 3.14, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3
InChIKey: VXOZCESVZIRHCJ-KGHQQZOUSA-N
Target: Bile acid receptor/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Mus musculus
UniProt: Q60641
Assay: Agonist activity at full length mouse FXR/RXRalpha expressed in human HEK293 cells assessed as induction of transcriptional activity after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 428.66, ALogP 6.47, HBA 3, HBD 1, PSA 38.69, QED 0.41
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: OWFWWRUQOVWLAN-SAZHDORSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 386.51, ALogP 4.78, HBA 2, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)cc1
InChIKey: HEIQVRRGXSCNIH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)C(C)C)cn1
InChIKey: RBRIRIIMEHNOLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 394.47, ALogP 4.57, HBA 5, HBD 1, PSA 85.45, QED 0.57
Compound (SMILES): COc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)c1
InChIKey: MNVXKRKUKYAITA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(CC(C)C)C(=O)O)cn1
InChIKey: PZBKYICTVQFMDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 408.5, ALogP 4.96, HBA 5, HBD 1, PSA 85.45, QED 0.51
Compound (SMILES): Cc1oc(-c2ccc(C#N)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: YWXSUMRZNARHPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 433.46, ALogP 3.71, HBA 7, HBD 1, PSA 118.47, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(C)C(=O)O)cn1
InChIKey: UTPWCPSHPUKSMQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 380.44, ALogP 4.32, HBA 5, HBD 1, PSA 85.45, QED 0.63
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: CQPXKOPODPJAKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.42, ALogP 3.31, HBA 6, HBD 1, PSA 94.68, QED 0.61
Compound (SMILES): CCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: JTZPVQRNTCZQFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.56
Compound (SMILES): COC(C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: QQJHRCMKKXNPSH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.59
Compound (SMILES): COC(Cc1ccc(OCCc2ccc(Oc3cccc(Cl)c3)cc2C)nc1)C(=O)O
InChIKey: FVHQEMSSJWJWJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 441.91, ALogP 5.1, HBA 5, HBD 1, PSA 77.88, QED 0.47
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: BAWRNEQKWMKMMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 382.42, ALogP 3.31, HBA 6, HBD 1, PSA 94.68, QED 0.61
Compound (SMILES): CO[C@@](C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: QQJHRCMKKXNPSH-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.59
Compound (SMILES): CCOC(CC)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: NZZMRMMECJETRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 424.5, ALogP 4.48, HBA 6, HBD 1, PSA 94.68, QED 0.48
Compound (SMILES): CCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: LRSMHDKOINPHTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.56
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CC2)cn1
InChIKey: AFJDPZQOARQRHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 378.43, ALogP 4.07, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCC2)cn1
InChIKey: BBQCCIAXNMDNRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.46, ALogP 4.46, HBA 5, HBD 1, PSA 85.45, QED 0.61
Compound (SMILES): COC(C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: HLEQAMRJYWQJCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.59
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: WXJOPUMLDHSETD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@]2(C(=O)O)CCCO2)cn1
InChIKey: WXJOPUMLDHSETD-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCCO2)cn1
InChIKey: HEIMHRZFDOAASV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 422.48, ALogP 4.23, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)nc1
InChIKey: OYWWKKYTRPWVCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCCO2)nc1
InChIKey: NODVIYUFBGWXDK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.48, ALogP 4.23, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)cc1
InChIKey: FMKXCULQTCLWSI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 422.48, ALogP 4.15, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)c1
InChIKey: KBOLGLHRFVZEAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 422.48, ALogP 4.15, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: LZXNJBFDMZQYBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.9, ALogP 4.5, HBA 6, HBD 1, PSA 94.68, QED 0.55
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: UKJMTZGBGIXWHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.9, ALogP 4.5, HBA 6, HBD 1, PSA 94.68, QED 0.55
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: MSQZDRAPEIFHNV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.45, ALogP 4.86, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2c(-c3ccncc3)c(-c3ccc(F)cc3)c(C#N)n2C)CC1
InChIKey: YLDFNMCMDRPBIJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.46, ALogP 3.43, HBA 5, HBD 0, PSA 65.16, QED 0.67
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)C(=O)O)cn1
InChIKey: XKLUVXAVDPISGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 366.42, ALogP 3.93, HBA 5, HBD 1, PSA 85.45, QED 0.65
Compound (SMILES): CCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: LDGIYJVCIBYBFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.44, ALogP 4.32, HBA 5, HBD 1, PSA 85.45, QED 0.59
Compound (SMILES): CCCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: UKFPJPYDYUTPMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 394.47, ALogP 4.71, HBA 5, HBD 1, PSA 85.45, QED 0.54
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: GVNZTMIFBDSOFE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 476.45, ALogP 4.86, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): O=c1[nH]cc(F)c(=O)[nH]1
InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 130.08, ALogP -0.8, HBA 2, HBD 2, PSA 65.72, QED 0.48
Compound (SMILES): CCC1(NC2=NCCNC(c3ccc(F)cc3F)=C2)CCCC1
InChIKey: SQBGPLLCLFWTHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 319.4, ALogP 3.62, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): CCOC(Cc1ccc(OCCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: QOQHJKLBIHRPEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.47, ALogP 4.09, HBA 6, HBD 1, PSA 94.68, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4O)c3o2)cc1
InChIKey: RBTRUVNXLDXHBJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)cc1
InChIKey: YYRRZFCGMQUACY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)nc1
InChIKey: NSSDNGCVMTYQEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.9, ALogP 4.5, HBA 6, HBD 1, PSA 94.68, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)c1
InChIKey: PPRCLJWREXFILH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: HMNYAPVDRLKBJH-STQMWFEESA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 476.35, ALogP 0.56, HBA 6, HBD 5, PSA 158.82, QED 0.29
Compound (SMILES): Cc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)c1
InChIKey: QEQCZUPXQNXGFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.48, ALogP 4.15, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cnc(CC2(C(=O)O)CCCO2)cn1
InChIKey: MAONNETYMMEJLZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 409.44, ALogP 3.24, HBA 7, HBD 1, PSA 107.57, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ncc(CC2(C(=O)O)CCCO2)cn1
InChIKey: KGTUYJFJDIORDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.44, ALogP 3.24, HBA 7, HBD 1, PSA 107.57, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCCO2)nc1
InChIKey: OYWWKKYTRPWVCD-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@]2(C(=O)O)CCCO2)nc1
InChIKey: OYWWKKYTRPWVCD-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3C
InChIKey: RDUORFDQRFHYBF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 216.28, ALogP 2.38, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): CCN(CC)CCNc1cc(Nc2cc(O)ccc2C)nc(-n2cnc3ccccc32)n1
InChIKey: OAILDJYOGMMAOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.54, ALogP 4.33, HBA 8, HBD 3, PSA 91.13, QED 0.36
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)n1
InChIKey: ZVIWALRWYYSHSU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 479.46, ALogP 5.95, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: NJCBPLQYZDLBCA-IRXDYDNUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.47, ALogP 0.94, HBA 5, HBD 2, PSA 76.12, QED 0.61
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: YCCUTKPNUYYNML-ROUUACIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 369.47, ALogP 1.91, HBA 4, HBD 2, PSA 72.88, QED 0.63
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: CKZHFOKQZRZCPF-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 413.47, ALogP 2.04, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCc2ccccc2-1
InChIKey: NHDDTLMPCVOXFH-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of DLK
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 338.37, ALogP 3.97, HBA 2, HBD 2, PSA 61.96, QED 0.48
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: HHKGVQGXRGQBBA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 598.61, ALogP 5.57, HBA 9, HBD 2, PSA 108.4, QED 0.21
Compound (SMILES): O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)CCc1ccccc1-3
InChIKey: RAOJISQDGOOXTK-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of DLK
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 4.33, HBA 1, HBD 2, PSA 44.89, QED 0.5
Compound (SMILES): CC(C)Cc1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: PPFWSQNEFCXMGP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS1754 from human adenosine A2B receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 327.43, ALogP 5.49, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CCC(CC)c1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: GPQRSDCKVYJMOH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS1754 from human adenosine A2B receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.46, ALogP 6.2, HBA 2, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CN(C)[C@@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-HXUWFJFHSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Ang1-stimulated TIE2 phosphorylation in EA.hy 926 endothelial cell line
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)c3nc(C4CCCCC4)[nH]c3n2)cc1
InChIKey: DXBBMCIVYYJMJC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS1754 from human adenosine A2B receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 353.47, ALogP 6.34, HBA 2, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-FQEVSTJZSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Ang1-stimulated TIE2 phosphorylation in EA.hy 926 endothelial cell line
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: ILUPZUOBHCUBKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist potency at PPARgamma in CV1 cells by cell based transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): CN[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: YNUAYENQUDYECY-IBGZPJMESA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Ang1-stimulated TIE2 phosphorylation in EA.hy 926 endothelial cell line
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 512.51, ALogP 4.06, HBA 6, HBD 3, PSA 96.17, QED 0.36
Compound (SMILES): Nc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCC[C@H](N)C3)c2)cn1
InChIKey: UWBXUVYFALFCFH-SFHVURJKSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Ang1-stimulated TIE2 phosphorylation in EA.hy 926 endothelial cell line
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 498.48, ALogP 3.8, HBA 6, HBD 3, PSA 110.16, QED 0.37
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FIFOMEJSIJQOII-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 767.9, ALogP 7.94, HBA 9, HBD 2, PSA 124.89, QED 0.07
Compound (SMILES): Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LUDKSNOGWAPFQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.6, ALogP 5.59, HBA 5, HBD 2, PSA 88.52, QED 0.47
Compound (SMILES): COc1ccccc1C=C1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: CIJSMGMCSXMSIU-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 729.93, ALogP 6.93, HBA 10, HBD 2, PSA 134.12, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4C#N)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: VZPPLAMKJVEBAM-JGCGQSQUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 724.91, ALogP 6.79, HBA 10, HBD 2, PSA 148.68, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccn4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: AXRKKWXXRAOBEV-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 700.89, ALogP 6.32, HBA 10, HBD 2, PSA 137.78, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4cccnc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YWPKBEPJHDRETK-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 700.89, ALogP 6.32, HBA 10, HBD 2, PSA 137.78, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KSGOSYWODFBAFN-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 776, ALogP 8.59, HBA 9, HBD 2, PSA 124.89, QED 0.06
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: FQHHQKOASLDQEQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 596.78, ALogP 6.32, HBA 8, HBD 2, PSA 121.65, QED 0.16
Compound (SMILES): Cc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: SMQYDTWNUNHOFH-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 716.93, ALogP 5.87, HBA 10, HBD 2, PSA 128.13, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: UHIJFHPHVXEEAI-GDLZYMKVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 770.9, ALogP 6.58, HBA 10, HBD 2, PSA 128.13, QED 0.08
Compound (SMILES): COc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: BMFIKSDWRTVGGF-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 732.93, ALogP 5.57, HBA 11, HBD 2, PSA 137.36, QED 0.09
Compound (SMILES): CSc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: QSDXQZWJLWBNKS-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 749, ALogP 6.28, HBA 11, HBD 2, PSA 128.13, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KAYBFGCVDVUQHJ-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 781, ALogP 4.96, HBA 12, HBD 2, PSA 162.27, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4NC4CCCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YLMURQOFHMQRRU-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 800.06, ALogP 7.3, HBA 11, HBD 3, PSA 140.16, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4N4CCOCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: ATBNCVGFQYBJBN-MGBGTMOVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 788.01, ALogP 5.4, HBA 12, HBD 2, PSA 140.6, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4C4CCCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: TXEPPGZBOFIRIR-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 785.05, ALogP 7.61, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: MWQLXEGHOOUBPU-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 779, ALogP 7.23, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccnc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KPJCNJSKWMADIG-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 779.99, ALogP 6.62, HBA 11, HBD 2, PSA 141.02, QED 0.06
Compound (SMILES): COc1cccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)c1
InChIKey: DGBYHJUCTVURMG-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 809.03, ALogP 7.24, HBA 11, HBD 2, PSA 137.36, QED 0.06
Compound (SMILES): COc1ccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)cc1
InChIKey: MZFYCZAOGZJWFS-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of 3% FBS
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 809.03, ALogP 7.24, HBA 11, HBD 2, PSA 137.36, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FWJCVFIDEYATTJ-MGBGTMOVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of 3% FBS
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccc(Cl)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YIZHZCXDMHQFLC-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of recombinant His6-tagged Bcl-XL expressed in Escherichia coli BL21 (DE3) and Flu-Bak peptide interaction by fluorescence polarization assay
Measurement: Ki = 188.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(-c5ccccc5)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: WFNXNJFAMBCPBZ-VQJSHJPSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 855.1, ALogP 8.89, HBA 10, HBD 2, PSA 128.13, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KKBQYISZBOGNCU-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of 3% FBS
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 796.99, ALogP 7.37, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: VZLURBNPWODETA-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of 3% FBS
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 847, ALogP 8.25, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(S(C)(=O)=O)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FJXGVYVCHDWGPF-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 857.09, ALogP 6.63, HBA 12, HBD 2, PSA 162.27, QED 0.06
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LODSCYWXMGXOOZ-ZQJYZEHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor in CHO cells
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 924.84
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CUIKOXSLXYWHKH-NKMABPTMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to N-terminal NLuc tagged rat A1 adenosine receptor expressed in Flp-In-CHO cells by competitive binding assay
Measurement: Kd = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 883.79
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
InChIKey: JXHKUYQCEJILEI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of MAO-A in bovine brain mitochondria by fluorimetric method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 220.28, ALogP 3.74, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Nc1ncc(C#Cc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)cn1
InChIKey: RZYAXQPODGDVBT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Ang1-stimulated TIE2 phosphorylation in EA.hy 926 endothelial cell line
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.48, ALogP 4.72, HBA 5, HBD 2, PSA 84.14, QED 0.55
Compound (SMILES): Nc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)cn1
InChIKey: LGOFNTKAZMUZQC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Ang1-stimulated TIE2 phosphorylation in EA.hy 926 endothelial cell line
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 483.47, ALogP 4.86, HBA 5, HBD 2, PSA 84.14, QED 0.41
Compound (SMILES): COC1(Cc2ccccc2Br)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: MBRCTVYRRQMFTJ-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 810.84, ALogP 7.23, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2-c2ccccc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: GOUUFVVBOJUOIM-PSXMRANNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 808.04, ALogP 8.13, HBA 10, HBD 2, PSA 134.12, QED 0.05
Compound (SMILES): COC1(Cc2ccc(-c3ccccc3)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: OFNZVEACOGKFQD-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 808.04, ALogP 8.13, HBA 10, HBD 2, PSA 134.12, QED 0.05