lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC12CCC(=O)C(c3ccc(O)cc3)=C1c1ccc3[nH]nnc3c1C2
InChIKey: KLEGMOSYJXJPHV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 345.4, ALogP 3.89, HBA 4, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): CCC12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2
InChIKey: PJGGLTSPHFWUOS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 1267 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.2, ALogP 3.38, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ccccc2)nc1
InChIKey: FQMMZAXRATYRCZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): Oc1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: YEPZMZDCXFRHCL-ZYWWQZICSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Non competitive inhibition of human recombinant thymidine phosphorylase using thymidine as substrate after 20 to 60 mins by HPLC analysis
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 510.55, ALogP 3.16, HBA 9, HBD 3, PSA 122.75, QED 0.29
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc31)[C@@H]2C
InChIKey: IJLHXZHRLFSESI-BCKRZPPTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.69, ALogP 6.29, HBA 3, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): O=c1oc2c3c4c(cc2cc1-c1nc2ccccc2[nH]1)CCCN4CCC3
InChIKey: GPGSAESYFKTPBM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.41, ALogP 4.04, HBA 4, HBD 1, PSA 62.13, QED 0.52
Compound (SMILES): CCCC[C@@]12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2
InChIKey: GDXSIURHFVXLSM-KRWDZBQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 360.25, ALogP 4.16, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CCc1ccc(OCCCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
InChIKey: AFQIAKAIRKBLKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma by SPA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 462.54, ALogP 5.57, HBA 5, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CDXOSGNAXOTFBO-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.5, ALogP 7.06, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): C[C@H](CCOc1ccc(CCC(=O)O)c(C(F)(F)F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
InChIKey: HIOGFQCBUGMDNX-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma by SPA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 508.92, ALogP 7.4, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: FIWBNUYYYKCFHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.88, ALogP 6.57, HBA 4, HBD 2, PSA 66.91, QED 0.35
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N4CCCCC4)ccc3C)ccc2n1
InChIKey: PTGIHEYKZLYIOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 519.57, ALogP 6.91, HBA 5, HBD 2, PSA 70.15, QED 0.3
Compound (SMILES): C[C@H]1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC2)CC[C@@]12C=Cc1ccccc12
InChIKey: XLRKVUXIKLTNKO-TVIOGVOPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Activity at CCR2b by calcium flux based FLIPR assay in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.59, ALogP 7.06, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N4CCN(C)C4=O)ccc3C)ccc2n1
InChIKey: KQWCGDXCRBTZJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.54, ALogP 5.79, HBA 5, HBD 2, PSA 90.46, QED 0.34
Compound (SMILES): O=C(NCC1CCN(CC2CCC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XWZQPFIZAGITHQ-IZNNDHRXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 730.87, ALogP 5.41, HBA 5, HBD 2, PSA 93.19, QED 0.26
Compound (SMILES): O=C(NCC1CCN(CC2CCCC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UPPZIKNLEDOKKO-PHAUOLPESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 744.9, ALogP 5.8, HBA 5, HBD 2, PSA 93.19, QED 0.24
Compound (SMILES): CC(C)NC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XNEGPONSGSBZSW-OCBJUFRSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 607.67, ALogP 4.31, HBA 4, HBD 2, PSA 89.95, QED 0.37
Compound (SMILES): O=C(NCC1CCN(C2CCCC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: SSQJHXZOEJZLAK-IZNNDHRXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 730.87, ALogP 5.55, HBA 5, HBD 2, PSA 93.19, QED 0.27
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(C=Cc3ccccc32)CC1)C1CC1
InChIKey: AUGHKPPZWXWECG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2b receptor
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 536.56, ALogP 6.82, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N4CC(C)(C)C4=O)ccc3C)ccc2n1
InChIKey: OJMWPSHLUJUPDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 533.55, ALogP 6.29, HBA 5, HBD 2, PSA 87.22, QED 0.29
Compound (SMILES): CC[C@@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1
InChIKey: JNNGCIXRTQNRGM-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.9, ALogP 2.94, HBA 3, HBD 2, PSA 58.36, QED 0.8
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIKey: NIKRNNCEAFBTLC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP3 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.26, ALogP 4.28, HBA 4, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: RXUWFOLMJIDNMT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.37, ALogP 3.95, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: BACKPKKWDGBCRT-PVHODMMVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 575.69, ALogP 1.3, HBA 5, HBD 4, PSA 160.14, QED 0.15
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: FJSKRKLUQFIKJP-HWFRFQLBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 736.88, ALogP 0.79, HBA 7, HBD 6, PSA 221, QED 0.05
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: KYOVLZCJSUXUJI-NBRFXYHLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 762.91, ALogP 1.77, HBA 7, HBD 6, PSA 212.55, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: KOWZSZLHPBJHEB-HWFRFQLBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 754.87, ALogP 0.93, HBA 7, HBD 6, PSA 221, QED 0.05
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: CBZNNNCTDMTAGU-NBRFXYHLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 780.9, ALogP 1.91, HBA 7, HBD 6, PSA 212.55, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)N2CCNCC2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: BZEWEHPSOMSRJV-RWSKJCERSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 644.8, ALogP 1.25, HBA 6, HBD 4, PSA 149.39, QED 0.13
Compound (SMILES): Fc1ccc(CCCn2ccnc2)cc1
InChIKey: BEKCOALNZLRGJA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 204.25, ALogP 2.65, HBA 2, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccccc2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: KFZNXVCUWNNJMQ-PVHODMMVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R
Measurement: EC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 557.7, ALogP 1.16, HBA 5, HBD 4, PSA 160.14, QED 0.16
Compound (SMILES): Clc1ccc(CCCn2ccnc2)cc1
InChIKey: CLJJKXWBLJQDDT-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 111000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 220.7, ALogP 3.17, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(OC5CCN(C)CC5)cc4)ccc3C)ccc2n1
InChIKey: IEIWHASYQUBSLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 481.6, ALogP 5.37, HBA 6, HBD 2, PSA 79.38, QED 0.39
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
InChIKey: YXQQNSYZOQHKHD-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human GGPPS
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 434.32, ALogP 3.56, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1
InChIKey: YGLITMMDQOZAHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 564.61, ALogP 6.2, HBA 6, HBD 3, PSA 99.25, QED 0.22
Compound (SMILES): CCc1ccc(OC(C)CCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
InChIKey: ILHLGCBMPLPUEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.57, ALogP 5.96, HBA 5, HBD 1, PSA 82.06, QED 0.32
Compound (SMILES): C[C@H](CCOc1ccc(CCC(=O)O)c(F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
InChIKey: WXCQOBJBCVSXBR-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma by SPA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.91, ALogP 6.53, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CCc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CIPGEDLLCCHFDI-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma by SPA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 468.98, ALogP 6.95, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1ccccc1
InChIKey: GXWODOLKOXXRLR-DSITVLBTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 531.66, ALogP 0.72, HBA 5, HBD 6, PSA 177.72, QED 0.11
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cccc5c4CCC5)ccc3C)ccc2n1
InChIKey: ZYDVIGWWZRPSHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.51, ALogP 5.39, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: ONHBOWNRMGRYNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma by SPA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.57, ALogP 6.04, HBA 4, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: ONHBOWNRMGRYNP-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.57, ALogP 6.04, HBA 4, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: KLUZHUBQPREOSA-DSITVLBTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R
Measurement: EC50 = 21667 nM (pChEMBL 4.659999847412109)
Descriptors: MW 549.65, ALogP 0.86, HBA 5, HBD 6, PSA 177.72, QED 0.1
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(NC4CCCCC4)n3)c2c1
InChIKey: JMHQUQCLIVNTHT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 293.37, ALogP 3.76, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): O=C(NC[C@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: ZKWQIRHRFKLAAQ-DWCFPWJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 592.78, ALogP 4.51, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): CCc1ccc(O[C@@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: ONHBOWNRMGRYNP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta by SPA
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 460.57, ALogP 6.04, HBA 4, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CCc1ccc(OC(CC)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: KEUWMDZMXVQKJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma by SPA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 474.6, ALogP 6.43, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCN)C1=O
InChIKey: NODFZMIIOOJXQA-ZNZIZOMTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 519.62, ALogP 1.59, HBA 5, HBD 3, PSA 121.76, QED 0.4
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(NCC4CCCCC4)n3)c2c1
InChIKey: KEBXAEFZLCNLJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 307.4, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: WBBOTIMHGGUERU-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.49, ALogP 2.57, HBA 7, HBD 1, PSA 111.91, QED 0.73
Compound (SMILES): CCCC(CCOc1ccc(CCC(=O)O)c(C)c1)Oc1ccc(CC)cc1C(=O)c1ccccc1
InChIKey: YLVMSBDGHFKFGT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta by SPA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 488.62, ALogP 6.82, HBA 4, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): C=C1CN2C3CCC2C1C(c1ccc(C)cc1)C3
InChIKey: BMNNHOAPHMYHIH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT transfected in HEK293 cells
Measurement: Ki = 40.99 nM (pChEMBL 7.389999866485596)
Descriptors: MW 239.36, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCNC(N)=O)C1=O
InChIKey: XTFDODQXHGKUJD-ZNZIZOMTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 562.65, ALogP 1.3, HBA 5, HBD 4, PSA 150.86, QED 0.29
Compound (SMILES): C=C1CN2C3CCC2C1C(c1ccc(Br)cc1)C3
InChIKey: KVHKGSIWONIENO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT transfected in HEK293 cells
Measurement: Ki = 41.92 nM (pChEMBL 7.380000114440918)
Descriptors: MW 304.23, ALogP 3.96, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C=C1CN2C3CCC2C1C(c1ccc(Cl)cc1)C3
InChIKey: SFVKEKBNXMUWFU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT transfected in HEK293 cells
Measurement: Ki = 12.25 nM (pChEMBL 7.909999847412109)
Descriptors: MW 259.78, ALogP 3.85, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: ZRHYLFBORVIBEU-RACKDBBVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 745.86, ALogP 0.23, HBA 7, HBD 6, PSA 235.41, QED 0.06
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: AFAZXESEAHMGAC-BMSWWXRLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 712.12, ALogP 5.44, HBA 5, HBD 3, PSA 101.98, QED 0.26
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CNPFYHSXAKKLOF-SLGZMBILSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 662.75, ALogP 3.9, HBA 5, HBD 3, PSA 101.98, QED 0.3
Compound (SMILES): O=C(NCCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: AIZMFPJJDXEQKC-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 676.78, ALogP 4.29, HBA 5, HBD 3, PSA 101.98, QED 0.28
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DKABYCZEFMBXSO-BMSWWXRLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 662.75, ALogP 3.9, HBA 5, HBD 3, PSA 101.98, QED 0.3
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2Cc3ccccc3CN2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: AIVKUJJDLDHLNN-HMVKWVIFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 734.88, ALogP 2.17, HBA 6, HBD 5, PSA 175.25, QED 0.08
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4NC(=O)NCCN4CCOCC4)ccc3C)ccc2n1
InChIKey: QXQVIBRVLYDXEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 607.64, ALogP 5.37, HBA 7, HBD 4, PSA 120.51, QED 0.21
Compound (SMILES): C=C1CN2C3CCC2C1C(c1ccc(I)cc1)C3
InChIKey: GAMXLCNZCZEZGS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT transfected in HEK293 cells
Measurement: Ki = 8.48 nM (pChEMBL 8.069999694824219)
Descriptors: MW 351.23, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: HFDUOBCTKDZEPL-GEJGOZOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]OXY from mu opioid receptor
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 460.52, ALogP 3.78, HBA 8, HBD 0, PSA 109.11, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BLTMVAIOAAGYAR-CEFSSPBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.43, ALogP 2.43, HBA 7, HBD 1, PSA 103.04, QED 0.77
Compound (SMILES): COC(=O)/C=C1/CN2C3CCC2C1C(c1ccc(C)cc1)C3
InChIKey: QRBFMQFAEQGJIW-ZROIWOOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT transfected in HEK293 cells
Measurement: Ki = 13.25 nM (pChEMBL 7.880000114440918)
Descriptors: MW 297.4, ALogP 3.04, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COC(=O)/C=C1/CN2C3CCC2C1C(c1ccc(Br)cc1)C3
InChIKey: ZMKPUZMPYBNAFS-WQLSENKSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT transfected in HEK293 cells
Measurement: Ki = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 362.27, ALogP 3.5, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)/C=C1/CN2C3CCC2C1C(c1ccc(Cl)cc1)C3
InChIKey: MOULTCTZAHHVRO-WQLSENKSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT transfected in HEK293 cells
Measurement: Ki = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 317.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: IPLIEWKYFXHNMH-SLGZMBILSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 608.78, ALogP 3.48, HBA 5, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: YZQBDVJPOXNSJR-ULNSLHSMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 617.73, ALogP 1.48, HBA 5, HBD 4, PSA 163.22, QED 0.14
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC4CCN(C)CC4)ccc3C)ccc2n1
InChIKey: DGUSFVFTIHATAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 549.6, ALogP 6.39, HBA 6, HBD 2, PSA 79.38, QED 0.29
Compound (SMILES): O=C(NCCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: KFVGSPFDTINYRJ-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 622.81, ALogP 3.87, HBA 5, HBD 3, PSA 101.98, QED 0.3
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: NKECRNQFOBAVDC-SVSXPMSYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 608.78, ALogP 3.48, HBA 5, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: BHAUVKSALKMKRU-SLGZMBILSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 712.12, ALogP 5.44, HBA 5, HBD 3, PSA 101.98, QED 0.26
Compound (SMILES): O=C(NCCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: KXGAHULLQRZYOM-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 726.14, ALogP 5.83, HBA 5, HBD 3, PSA 101.98, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCCNC(N)=O)C1=O
InChIKey: CAPRWXCJSDCJMN-PVHODMMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 576.67, ALogP 1.69, HBA 5, HBD 4, PSA 150.86, QED 0.26
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4C)ccc3C)ccc2n1
InChIKey: DEPQMFLVQJEMPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 484.91, ALogP 6.88, HBA 4, HBD 2, PSA 66.91, QED 0.33
Compound (SMILES): CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1
InChIKey: QRUJOOQWHBDHME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma by SPA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 446.59, ALogP 6.4, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Oc2ccccc2)c1
InChIKey: VWGFBGMULZAECR-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.56, ALogP 6.6, HBA 4, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCNC(=N)N)C1=O
InChIKey: XAHOMYQYMFNUJP-ZNZIZOMTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 561.66, ALogP 1.12, HBA 5, HBD 5, PSA 157.64, QED 0.18
Compound (SMILES): CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIKey: UNAANXDKBXWMLN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 5665 nM (pChEMBL 5.25)
Descriptors: MW 279.86, ALogP 4.74, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C[C@H]1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCC2)CC[C@@]12C=Cc1ccccc12
InChIKey: UWBHMEUINMIHQE-XRQHJSPUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Activity at CCR2b by calcium flux based FLIPR assay in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 564.61, ALogP 7.45, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: ZARBOTMPCCXOHE-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma by SPA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.95, ALogP 6.69, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(OC(F)(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CQHWVRVOKKOIJC-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.5, ALogP 6.94, HBA 5, HBD 1, PSA 74.22, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)CCc2ccc(F)cc2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: SJRCSWXLNHDZIX-SVBPBHIXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 560.67, ALogP 2.36, HBA 4, HBD 3, PSA 134.12, QED 0.19
Compound (SMILES): C[C@H]1CN(CC[C@H](CC2CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@]12C=Cc1ccccc12
InChIKey: STSDXEDJWCUXPS-LASKTHCNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Activity at CCR2b by calcium flux based FLIPR assay in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 564.61, ALogP 7.45, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): Cl.OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: PZGVJCJRMKIVLJ-DEVUXVJFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibition of phosphorylated form of rat liver glycogen phosphorylase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): OC[C@H]1CN(CCCc2ccccc2)C[C@@H](O)[C@@H]1O
InChIKey: NKARZGURZMIRMA-RBSFLKMASA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of phosphorylated form of pig liver glycogen phosphorylase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 265.35, ALogP 0.27, HBA 4, HBD 3, PSA 63.93, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCCN3CCOCC3)ncc2c1
InChIKey: PNPBIVBXLHZEEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 563.62, ALogP 6.32, HBA 6, HBD 2, PSA 79.38, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1S
InChIKey: MYHKNDAXFYJZDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 356.86, ALogP 2.21, HBA 4, HBD 3, PSA 89.26, QED 0.73
Compound (SMILES): CCOC(=O)c1cc(S(N)(=O)=O)c(SSc2cc(Cl)c(C(=O)OCC)cc2S(N)(=O)=O)cc1Cl
InChIKey: OUGTYTGNEQNCJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 589.52, ALogP 3.44, HBA 10, HBD 2, PSA 172.92, QED 0.33
Compound (SMILES): CCOC(=O)c1cc(S(N)(=O)=O)c(S)cc1Cl
InChIKey: UZDRGCZEBIAWEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 295.77, ALogP 1.45, HBA 5, HBD 2, PSA 86.46, QED 0.65
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
InChIKey: IDHGAQOVWWBGFK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 489.61, ALogP 2.92, HBA 8, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): COc1cc(Br)c(OC)c2c1C(CN)C2
InChIKey: MPBCKKVERDTCEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of phospholipase C-mediated IP production
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 272.14, ALogP 2.06, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): COc1cc(Cl)ccc1CC(C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@@H](N)CC(C)C)CC1
InChIKey: HQACQGVVMYJUAG-IMMUGOHXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R stably expressed in HEK293 cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 526.04, ALogP 5.94, HBA 4, HBD 1, PSA 58.8, QED 0.46
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)CC(=O)O)cc1Cl
InChIKey: FBOIEMBVOCHQBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 327.77, ALogP 0.15, HBA 5, HBD 2, PSA 131.6, QED 0.81
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)C(C)C(=O)O)cc1Cl
InChIKey: PVHJHKPTLMGSMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 4995 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.79, ALogP 0.54, HBA 5, HBD 2, PSA 131.6, QED 0.82
Compound (SMILES): O=S(=O)(CCOCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)c1ccccc1
InChIKey: JLBVWHHVKVXOOR-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 46061.5 nM (pChEMBL 4.340000152587891)
Descriptors: MW 644.12, ALogP 8, HBA 8, HBD 1, PSA 103.55, QED 0.13
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH]cn2)c2ccccc2)Cc2ccccc2)c1
InChIKey: HAQBWQXUWYXESB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.57, ALogP 3.04, HBA 6, HBD 1, PSA 87.12, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: RVUTWEFFIHQSMC-XPKRSZDKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 686.71, ALogP 3.93, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cc1cccc(C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIKey: GMFQRYSLIXDAIU-XPKRSZDKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 686.71, ALogP 3.93, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cc1ccccc1C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: TYRZSNKCILDHRL-XPKRSZDKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 686.71, ALogP 3.93, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cc1cccc(C)c1C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: PPTHWQPIUBBSNS-LTILXXMSSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 700.73, ALogP 4.24, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccc(-c3ccccc3)c2)c1
InChIKey: RHJUQZKMGKSJEL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 565.7, ALogP 4.59, HBA 8, HBD 0, PSA 100.05, QED 0.23
Compound (SMILES): CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)Sc1cc(Cl)c(C)cc1S(N)(=O)=O
InChIKey: ZBLAAHDPBNVTSV-SILNSSARSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.92, ALogP 4.13, HBA 7, HBD 2, PSA 127.69, QED 0.23
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12)c1ccc(C#N)cc1
InChIKey: KCMSOIVABHUTEI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 536.66, ALogP 4.74, HBA 7, HBD 0, PSA 95.12, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)c1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: OLOPACVMUDGOAP-SWNFZKLOSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 672.68, ALogP 3.62, HBA 8, HBD 7, PSA 204.96, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1cccc2ccccc12)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: VXFFMDVLGNSKLD-TYTGLEOTSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 758.79, ALogP 4.33, HBA 9, HBD 7, PSA 222.03, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1cccs1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: XYPIYAMNGMADEW-AIOJJWOTSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 714.76, ALogP 3.23, HBA 10, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC(=O)NC(C)(C)C)c1
InChIKey: KFIBNFOTZUEVCM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 512.64, ALogP 1.64, HBA 9, HBD 1, PSA 129.15, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CCn2cccc2)c1
InChIKey: LVEQCWIYSFCXHR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 492.61, ALogP 2.22, HBA 9, HBD 0, PSA 104.98, QED 0.32
Compound (SMILES): O=C(CN1CCSC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: ACBRLWQCKVTJGC-ASCMOBCVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.51, ALogP 0.26, HBA 7, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: MUGOBVVTADQYDA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 565.7, ALogP 4.59, HBA 8, HBD 0, PSA 100.05, QED 0.23
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1Cl
InChIKey: QFJGKFOVRSXICQ-GFMRDNFCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.97, ALogP 4.77, HBA 7, HBD 2, PSA 127.69, QED 0.17
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S/C(=N\NS(=O)(=O)c2ccccc2)c2ccccc2)cc1Cl
InChIKey: HXMJWQVQEFCCOS-ATJXCDBQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.04, ALogP 3.73, HBA 6, HBD 2, PSA 118.69, QED 0.23
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCCCC2)c1
InChIKey: UJRBNGYJDIGSOL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 495.65, ALogP 3.3, HBA 8, HBD 0, PSA 100.05, QED 0.43
Compound (SMILES): O=C(CN1CCS(=O)(=O)C[C@H](NC(=O)c2ccccc2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: OMTUKAQKPJMSFK-TVJRNMROSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.45, ALogP -2.21, HBA 8, HBD 3, PSA 159.18, QED 0.44