lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VCZKRKGJSSFJER-GKRPYSMHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 389.45, ALogP 2.4, HBA 7, HBD 1, PSA 108.83, QED 0.77
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2c[nH]c(O)n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JTRGNZGZWJSRSX-NCEZUQNJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 545.5, ALogP 6.82, HBA 4, HBD 2, PSA 61.38, QED 0.32
Compound (SMILES): COc1cccc(CC2CCN(C(=O)c3nc4cc(O)ccc4[nH]3)CC2)c1
InChIKey: RLQPWGGZGPIMJR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 365.43, ALogP 3.37, HBA 4, HBD 2, PSA 78.45, QED 0.74
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIKey: NIKRNNCEAFBTLC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
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: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.37, ALogP 3.95, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): O=C(NCCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: JIXRWGPDSPEFRX-VBAOBBRWSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 606.81, ALogP 4.9, HBA 4, HBD 2, PSA 81.75, QED 0.32
Compound (SMILES): NC1CCCC(NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)(c2ccccc2)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIKey: AJBNNKUOBSHORY-ZUPGYTDKSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 592.78, ALogP 4.78, HBA 4, HBD 2, PSA 95.74, QED 0.37
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
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): N[C@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: COMTUMBLKXMVJR-JGEPAZAQSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 592.78, ALogP 4.78, HBA 4, HBD 2, PSA 95.74, QED 0.37
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 644.8, ALogP 1.25, HBA 6, HBD 4, PSA 149.39, QED 0.13
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](NCC(N)=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BNZXSKJMIPTBKX-FRIZENJKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 492.44, ALogP 5.33, HBA 3, HBD 2, PSA 64.35, QED 0.51
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](N(C)CC(N)=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SIZJFJCXMDQSRE-SINHWUCRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 506.46, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.49
Compound (SMILES): Fc1ccc(CCCn2ccnc2)cc1
InChIKey: BEKCOALNZLRGJA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testis 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 27810 nM (pChEMBL 4.559999942779541)
Descriptors: MW 204.25, ALogP 2.65, HBA 2, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)C1CC1
InChIKey: AUGHKPPZWXWECG-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
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): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CC(C)C(=O)c2ccc(Cl)cc2)CC1
InChIKey: SQEAQRQNAZSYNN-IMMUGOHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 524.03, ALogP 5.96, HBA 4, HBD 1, PSA 66.64, QED 0.43
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCC2CCCCC2)CC1
InChIKey: MRZJRIAYJVBIBG-QFIPXVFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 453.59, ALogP 5.76, HBA 3, HBD 1, PSA 49.57, QED 0.57
Compound (SMILES): C=CC[C@H](CCN1CCC(c2ccccc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RUKNNWQAGKCTJS-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 512.54, ALogP 6.8, HBA 2, HBD 1, PSA 32.34, QED 0.3
Compound (SMILES): CCC(C)[C@@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1
InChIKey: DLSQXSJVRSSPFW-AOWWOYQVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 365.95, ALogP 3.57, HBA 3, HBD 2, PSA 58.36, QED 0.74
Compound (SMILES): N[C@@H](C[C@H](Cc1ccccc1)NCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: ZKTCJMIKUGTYBI-VXKWHMMOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 399.97, ALogP 3.77, HBA 3, HBD 2, PSA 58.36, QED 0.71
Compound (SMILES): CN[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: CUUMKKLQAZHRPL-LHJRTOHJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 2.66, HBA 7, HBD 1, PSA 94.84, QED 0.78
Compound (SMILES): CCN[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: KIWYTHJPWBFZPM-ASUQIVHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 417.5, ALogP 3.05, HBA 7, HBD 1, PSA 94.84, QED 0.75
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2nc[nH]n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DWOYLZPGCVPOFQ-XGXIMLBESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 530.49, ALogP 6.51, HBA 4, HBD 1, PSA 54.04, QED 0.35
Compound (SMILES): Cc1ccccc1CC1CCN(C(=O)c2nc3cc(O)ccc3[nH]2)CC1
InChIKey: OEULOVBHZYYJIF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 349.43, ALogP 3.67, HBA 3, HBD 2, PSA 69.22, QED 0.76
Compound (SMILES): Cc1ccc(OC2CCN(C(=O)c3nc4cc(O)ccc4[nH]3)CC2)cc1
InChIKey: XLBBJTZJXQARGK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.41, ALogP 3.26, HBA 4, HBD 2, PSA 78.45, QED 0.76
Compound (SMILES): CCNC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C
InChIKey: RZGMMSUMAGPXEO-JJKFDYOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.51, ALogP 2.96, HBA 7, HBD 1, PSA 111.91, QED 0.71
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)N(C)C)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: SCFOTQFUDWXWNV-JJKFDYOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.51, ALogP 2.92, HBA 7, HBD 0, PSA 103.12, QED 0.66
Compound (SMILES): O=C(O)c1ccn(Cc2cc(Br)ccc2OCc2ccccc2)n1
InChIKey: ARWLUHPEWVBTRJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 387.23, ALogP 3.97, HBA 4, HBD 1, PSA 64.35, QED 0.7
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 557.7, ALogP 1.16, HBA 5, HBD 4, PSA 160.14, QED 0.16
Compound (SMILES): CO[C@]12C(=O)CC[C@@]1(CO)C2/C(C)=C/CC=C(C)C
InChIKey: NTBXTHBAQMHZTL-QBJZEIPOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 264.36, ALogP 2.65, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CCN(CC(N)=O)[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIKey: UPEIBXKUEROVRV-XGXIMLBESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 520.49, ALogP 6.06, HBA 3, HBD 1, PSA 55.56, QED 0.43
Compound (SMILES): Clc1ccc(CCn2ccnc2)cc1
InChIKey: MOYFWXULYXUBOS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testis 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 49640 nM (pChEMBL 4.300000190734863)
Descriptors: MW 206.68, ALogP 2.78, HBA 2, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): Clc1ccc(CCCn2ccnc2)cc1
InChIKey: CLJJKXWBLJQDDT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testis 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 220.7, ALogP 3.17, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): C[C@H](CCN1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CDTYHUXYWXPHSM-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 510.52, ALogP 6.43, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(OC5CCN(C)CC5)cc4)ccc3C)ccc2n1
InChIKey: IEIWHASYQUBSLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
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 BTS1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q12051
Assay: Inhibition of Saccharomyces cerevisiae GGPPS
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 434.32, ALogP 3.56, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCCC2CCCCC2)CC1
InChIKey: RSQJCAXHGWYJSX-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 467.62, ALogP 6.15, HBA 3, HBD 1, PSA 49.57, QED 0.5
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIKey: UVGWIQHCENMBME-FQEVSTJZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 518.41, ALogP 5.79, HBA 4, HBD 1, PSA 58.8, QED 0.5
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 564.61, ALogP 6.2, HBA 6, HBD 3, PSA 99.25, QED 0.22
Compound (SMILES): Cc1cccc(C#CCCc2cccc(Cl)c2)n1
InChIKey: PLDMRMLBISIHNX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 255.75, ALogP 4.03, HBA 1, HBD 0, PSA 12.89, QED 0.74
Compound (SMILES): CC(O)C(CCN1CCC(c2ccc(F)cc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GAFLHZZCALHMLM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 534.52, ALogP 5.75, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): N[C@@H](C[C@@H](Cc1ccccc1)NCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: ZKTCJMIKUGTYBI-YADHBBJMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 399.97, ALogP 3.77, HBA 3, HBD 2, PSA 58.36, QED 0.71
Compound (SMILES): COc1cccc(OCC#Cc2ccccn2)c1
InChIKey: NUGIZDIFZXSZAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Activity at human mGluR1 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.27, ALogP 2.52, HBA 3, HBD 0, PSA 31.35, QED 0.77
Compound (SMILES): COc1cccc(OCC#Cc2cccc(C)n2)c1
InChIKey: AWOSYYCAGCWGCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Activity at human mGluR1 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.3, ALogP 2.83, HBA 3, HBD 0, PSA 31.35, QED 0.79
Compound (SMILES): CC[C@H]1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@@]12C=Cc1ccccc12
InChIKey: MIEZOKPKWGNDIY-PKLKWBPYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 618.64, ALogP 8.35, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](NC(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JBDNNHQZUREDCQ-MNGRFEMPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 431.53, ALogP 3.44, HBA 7, HBD 1, PSA 94.84, QED 0.73
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](NCc2cccnc2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HYZLLOJCJGJTLA-AMKSYCFISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 526.5, ALogP 7.44, HBA 3, HBD 1, PSA 34.15, QED 0.33
Compound (SMILES): O=C(c1nc2cc(O)ccc2[nH]1)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: LEUHIDZGNQZONK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 371.82, ALogP 3.61, HBA 4, HBD 2, PSA 78.45, QED 0.74
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](CO)[C@]2(C)CC(=O)[C@@H]3CO[C@H](c4ccoc4)CC3(C)[C@H]2C1=O
InChIKey: UOHZVTISHAIGDV-VKVIRWRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.46, ALogP 2.47, HBA 7, HBD 1, PSA 103.04, QED 0.77
Compound (SMILES): COC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2C3(C)C[C@@H](c4ccoc4)OC[C@H]3C(=O)C[C@@]12C
InChIKey: NOYAWDJRHPEOKG-NROOJNHISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 418.49, ALogP 3.13, HBA 7, HBD 0, PSA 92.04, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIKey: YISLSQWNANQTPR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 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 444.29, ALogP 3.93, HBA 5, HBD 2, PSA 93.45, QED 0.58
Compound (SMILES): CCCC(CCC)C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: KPULVFIDUFPCCH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 468.05, ALogP 5.36, HBA 5, HBD 1, PSA 51.18, QED 0.62
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha by SPA
Measurement: IC50 = 1323 nM (pChEMBL 5.880000114440918)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha by SPA
Measurement: IC50 = 2681 nM (pChEMBL 5.570000171661377)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha by SPA
Measurement: IC50 = 6932 nM (pChEMBL 5.159999847412109)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 809 nM (pChEMBL 6.090000152587891)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 408.51, ALogP 5.39, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): C[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CDTYHUXYWXPHSM-SFHVURJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 510.52, ALogP 6.43, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(C=Cc3ccccc32)CC1)C1CCCCC1
InChIKey: GKIYQHDLNRLZLS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 578.64, ALogP 7.99, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)COc2ccccc2)CC1
InChIKey: ZPMCRYOROGJEKA-NRFANRHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449.52, ALogP 4.48, HBA 4, HBD 1, PSA 58.8, QED 0.68
Compound (SMILES): Cc1cccc(C#CCNc2cccc(Cl)c2)n1
InChIKey: MVPLBDJUPQSJKZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 256.74, ALogP 3.51, HBA 2, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): Cc1cccc(C#CCOc2cccc(Cl)c2)n1
InChIKey: VLHQYMIJAJOKGH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 257.72, ALogP 3.47, HBA 2, HBD 0, PSA 22.12, QED 0.77
Compound (SMILES): Cc1cccc(C#CCSc2cccc(Cl)c2)n1
InChIKey: OYXPOTWAGMJBCX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 273.79, ALogP 4.19, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): Cc1cccc(C#CC(C)Nc2cccc(Cl)c2)n1
InChIKey: XTDONDKOBFBYTO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 270.76, ALogP 3.9, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Cc1cccc(C#CC(C)Oc2cccc(Cl)c2)n1
InChIKey: PXQNDVACVVEHMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 271.75, ALogP 3.86, HBA 2, HBD 0, PSA 22.12, QED 0.77
Compound (SMILES): Cc1cccc(C#CC(C)Sc2cccc(Cl)c2)n1
InChIKey: QJOYDDMMTZFLSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 287.81, ALogP 4.58, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2)CC1
InChIKey: TUVAAUULBWCGLQ-IMMUGOHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 496.02, ALogP 5.93, HBA 3, HBD 1, PSA 49.57, QED 0.52
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: TUVAAUULBWCGLQ-JPYJTQIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 496.02, ALogP 5.93, HBA 3, HBD 1, PSA 49.57, QED 0.52
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](NCc2ccncc2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HDUXCTJRNTXGBA-AMKSYCFISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 526.5, ALogP 7.44, HBA 3, HBD 1, PSA 34.15, QED 0.33
Compound (SMILES): CNC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2C3(C)C[C@@H](c4ccoc4)OC[C@H]3C(=O)C[C@@]12C
InChIKey: ATCVFCAYHXMHAD-NROOJNHISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.5, ALogP 2.7, HBA 7, HBD 1, PSA 94.84, QED 0.75
Compound (SMILES): CCCCc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIKey: YAIUPFYTICDEGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 443.34, ALogP 5.31, HBA 4, HBD 1, PSA 64.35, QED 0.49
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha by SPA
Measurement: IC50 = 8251 nM (pChEMBL 5.079999923706055)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha by SPA
Measurement: IC50 = 4257 nM (pChEMBL 5.369999885559082)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 549.65, ALogP 0.86, HBA 5, HBD 6, PSA 177.72, QED 0.1
Compound (SMILES): C=CC[C@H](CCN1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JZRTZHMQEZPWIC-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 536.56, ALogP 6.98, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(NC4CCCCC4)n3)c2c1
InChIKey: JMHQUQCLIVNTHT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.37, ALogP 3.76, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Cc1cccc(C#CCNc2ccccc2)n1
InChIKey: UQHRWUGOFGOOMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 222.29, ALogP 2.85, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Cc1cccc(C#CCSc2ccccc2)n1
InChIKey: QPGKAVMWBQPWGX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 239.34, ALogP 3.53, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): Cc1cccc(C#CC[S+]([O-])c2ccccc2)n1
InChIKey: IXBVIJYDMXBSFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.34, ALogP 2.55, HBA 2, HBD 0, PSA 35.95, QED 0.61
Compound (SMILES): Cc1cccc(C#CCN(C)c2ccccc2)n1
InChIKey: UFBHHFPCEQVCFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 6728 nM (pChEMBL 5.170000076293945)
Descriptors: MW 236.32, ALogP 2.88, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCC(C#Cc1cccc(C)n1)Sc1cccc(Cl)c1
InChIKey: XABPGPSOWAGWFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 301.84, ALogP 4.97, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): Cc1cccc(C#CC(Sc2cccc(Cl)c2)C(C)C)n1
InChIKey: TVDSOZVAHQCSKS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 315.87, ALogP 5.21, HBA 2, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): Cc1cccc(C#CCCc2ccccc2)n1
InChIKey: YWQJYKCSHSTIRB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 221.3, ALogP 3.37, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): COc1ccc(CC(C)C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)cc1
InChIKey: ONRCMIPGIAKGAP-WIIYFNMSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.6, ALogP 5.29, HBA 4, HBD 1, PSA 58.8, QED 0.55
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C(C)Cc2cccc(Cl)c2)CC1
InChIKey: JIOABRUCZKTZQV-IMMUGOHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 496.02, ALogP 5.93, HBA 3, HBD 1, PSA 49.57, QED 0.52
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](N(C)c2cnccn2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CPYUQXLLIOFGQM-LMIIYESCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 527.48, ALogP 7.18, HBA 4, HBD 0, PSA 38.25, QED 0.32
Compound (SMILES): CCCC(=O)c1c(O)cc(OC)c(C)c1O
InChIKey: GJRJTYFSORWKBE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 224.26, ALogP 2.4, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): CCNC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2C3(C)C[C@@H](c4ccoc4)OC[C@H]3C(=O)C[C@@]12C
InChIKey: OAHYMFUZPDTHKL-PCJDOEASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.53, ALogP 3.09, HBA 7, HBD 1, PSA 94.84, QED 0.72
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 99 nM (pChEMBL 7)
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 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 = 1130 nM (pChEMBL 5.949999809265137)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha by SPA
Measurement: IC50 = 8919 nM (pChEMBL 5.050000190734863)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
Measurement: Ki = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 519.62, ALogP 1.59, HBA 5, HBD 3, PSA 121.76, QED 0.4
Compound (SMILES): CC(C)[C@H](CCN1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QBWMDSOBTUPOTG-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 538.58, ALogP 7.06, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): CC(=O)N1CCCC(C(CCN2CCC3(C=Cc4ccccc43)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: JKIMXRFLUDBYCX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 621.67, ALogP 6.67, HBA 3, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(C=Cc3ccccc32)CC1)Cc1ccccc1
InChIKey: BZIBJSMRZAKWJD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 586.62, ALogP 7.65, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(NCC4CCCCC4)n3)c2c1
InChIKey: KEBXAEFZLCNLJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 307.4, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Cc1cccc(C#CC(=O)Nc2ccccc2)n1
InChIKey: ASRGZPHCBUGDSD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 2.38, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1cccc(C#CCNC(=O)c2cccc(Cl)c2)n1
InChIKey: SHRIOHIVCFTIJL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 2614 nM (pChEMBL 5.579999923706055)
Descriptors: MW 284.75, ALogP 2.82, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1cccc(C#CCNC(=O)Nc2cccc(Cl)c2)n1
InChIKey: INFYOIFXQPRUOY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.76, ALogP 3.22, HBA 2, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): Cc1cccc(C#CCCCc2ccccc2)n1
InChIKey: NJJSTWRJIALOHE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 235.33, ALogP 3.76, HBA 1, HBD 0, PSA 12.89, QED 0.58
Compound (SMILES): Cc1cccc(C#CCC(C)c2ccccc2)n1
InChIKey: QVXDBDKPSMNGHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 235.33, ALogP 3.94, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): Cc1cccc(C#Cc2cc3ccccc3s2)n1
InChIKey: IWRMGYMYZZIJHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5d assessed as inhibition of glutamate-induced calcium influx by FLIPR assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 249.34, ALogP 4, HBA 2, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): COc1cccc(CC(C)C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)c1
InChIKey: OTSUHPKAIYGTIX-WIIYFNMSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 491.6, ALogP 5.29, HBA 4, HBD 1, PSA 58.8, QED 0.55
Compound (SMILES): CCOc1cccc(CC(C)C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)c1
InChIKey: FGPYYVRPPVIISD-KUXBLMNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 505.63, ALogP 5.68, HBA 4, HBD 1, PSA 58.8, QED 0.48
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](N(C)C(=O)Cc2c[nH]cn2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XIRJXRDKXDGDJL-SBEIQJPNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 557.51, ALogP 6.68, HBA 3, HBD 1, PSA 58.22, QED 0.33
Compound (SMILES): CCC(=O)N(CC)[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: HXDNRXHSGCIUEP-JTGHKJGDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 473.57, ALogP 3.7, HBA 7, HBD 0, PSA 103.12, QED 0.6
Compound (SMILES): CCCC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C)c(O)c(C(=O)CCC)c2O)c1O
InChIKey: JBOIEATWPCRELN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 432.47, ALogP 4.09, HBA 8, HBD 6, PSA 155.52, QED 0.34
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 431.49, ALogP 2.57, HBA 7, HBD 1, PSA 111.91, QED 0.73
Compound (SMILES): CCC(=O)N[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: XIFKPFWFJRCLFX-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 445.51, ALogP 2.96, HBA 7, HBD 1, PSA 111.91, QED 0.71
Compound (SMILES): CCCC(CCOc1ccc(CCC(=O)O)c(C)c1)Oc1ccc(CC)cc1C(=O)c1ccccc1
InChIKey: YLVMSBDGHFKFGT-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 = 417 nM (pChEMBL 6.380000114440918)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET transfected in HEK293 cells
Measurement: Ki = 17.28 nM (pChEMBL 7.760000228881836)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
Measurement: Ki = 21703 nM (pChEMBL 4.659999847412109)
Descriptors: MW 562.65, ALogP 1.3, HBA 5, HBD 4, PSA 150.86, QED 0.29
Compound (SMILES): CC(C)[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QBWMDSOBTUPOTG-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 538.58, ALogP 7.06, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): Cc1cc(CCO)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: SCMJNQHUUQLKRS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 345.41, ALogP 3.61, HBA 5, HBD 3, PSA 86.72, QED 0.51