lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)Cc2ccc(Cl)cc2Cl)CC1
InChIKey: MDILXNNIHAYREB-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 502.41, ALogP 5.95, HBA 3, HBD 1, PSA 49.57, QED 0.53
Compound (SMILES): Cc1cc(-c2cnc(OC(C)C)nc2N2CCC(c3[nH]cnc3C)CC2)ccc1F
InChIKey: JEQIIGBJDMXNBG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 409.51, ALogP 4.79, HBA 5, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)COc2ccccc2Cl)CC1
InChIKey: QKZLTHPAAPYYQY-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 483.96, ALogP 5.13, HBA 4, HBD 1, PSA 58.8, QED 0.59
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)c(C)c1
InChIKey: RRPIWCKFHNESDZ-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.57, ALogP 5.1, HBA 4, HBD 1, PSA 58.8, QED 0.6
Compound (SMILES): C[C@@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1
InChIKey: FXXJNNWOYBQHCC-BBRMVZONSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 323.87, ALogP 2.55, HBA 3, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CSc2ccc(Cl)cc2Cl)CC1
InChIKey: CCVRJEFLLMNIBG-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 534.48, ALogP 6.5, HBA 4, HBD 1, PSA 49.57, QED 0.41
Compound (SMILES): O=C(O)c1nn(Cc2cc(Br)ccc2OCc2ccccc2)cc1C(F)(F)F
InChIKey: DKTQPKSCWKNVPJ-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 455.23, ALogP 4.99, HBA 4, HBD 1, PSA 64.35, QED 0.57
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](NC[C@@H]2CCC(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TTYKBSXKWCQPFQ-OCGBXCADSA-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 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 532.5, ALogP 6.12, HBA 3, HBD 2, PSA 50.36, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](N(C)C(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FCIZZXSACGJLQG-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 445.51, ALogP 2.92, HBA 7, HBD 0, PSA 103.12, QED 0.66
Compound (SMILES): CCC(=O)N(C)[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: SARWMCGFDDRURK-GEJGOZOKSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 459.54, ALogP 3.31, HBA 7, HBD 0, PSA 103.12, QED 0.64
Compound (SMILES): C=C1CN2C3CCC2C1C(c1ccc(Br)cc1)C3
InChIKey: KVHKGSIWONIENO-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 = 2.94 nM (pChEMBL 8.529999732971191)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET transfected in HEK293 cells
Measurement: Ki = 4.84 nM (pChEMBL 8.3100004196167)
Descriptors: MW 259.78, ALogP 3.85, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CO[C@]12C(=O)CC[C@@]1(CO)C2C(C)CCC=C(C)C
InChIKey: JPGKNTGSYJQPOQ-GDVJOBBMSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 266.38, ALogP 2.73, HBA 3, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): Fc1ccccc1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: KWCROAOLOOUKGE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 305.32, ALogP 3.9, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): FC(F)(F)c1ccccc1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: LBRBTXOLXKJQIG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.32, ALogP 4.78, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Cc1cc(-c2cncnc2N2CCC(c3[nH]cnc3C)CC2)ccc1F
InChIKey: NCYXZCBTHWJATE-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 351.43, ALogP 4.01, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): Cc1cc(-c2cnc(CC#N)nc2N2CCC(c3[nH]cnc3C)CC2)ccc1F
InChIKey: JALZOHCTXJCEQU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 390.47, ALogP 4.07, HBA 5, HBD 1, PSA 81.49, QED 0.73
Compound (SMILES): Cc1cc(-c2cnc(CC(=O)NC(C)C)nc2N2CCC(c3[nH]cnc3C)CC2)ccc1F
InChIKey: LSNWZZMYCNOALY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 450.56, ALogP 4.07, HBA 5, HBD 2, PSA 86.8, QED 0.59
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(c2ccc(F)cc2)CC1)C1CC1
InChIKey: QWTVAFDNGVIQDB-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 530.53, ALogP 6.78, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1
InChIKey: JANYTVCLBAOBNQ-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 518.41, ALogP 5.79, HBA 4, HBD 1, PSA 58.8, QED 0.5
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)COc2cccc(Cl)c2Cl)CC1
InChIKey: RNBXTYRRDCHFDP-IBGZPJMESA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 518.41, ALogP 5.79, HBA 4, HBD 1, PSA 58.8, QED 0.5
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CNc2ccccc2)CC1
InChIKey: DYMJWDDZBWQCAB-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 448.53, ALogP 4.51, HBA 4, HBD 2, PSA 61.6, QED 0.65
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)Cn2cnc3ccccc32)CC1
InChIKey: FKVMEMCRFOGJCA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 473.54, ALogP 4.45, HBA 5, HBD 1, PSA 67.39, QED 0.57
Compound (SMILES): O=C(O)c1nn(Cc2cc(Br)ccc2OCc2ccccc2)cc1Cl
InChIKey: VLMCMQCPTHGRMU-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 421.68, ALogP 4.62, HBA 4, HBD 1, PSA 64.35, QED 0.63
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](N(C)C[C@@H]2CCC(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IEYQHTJOUJKMRE-CYCSKUDLSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 546.53, ALogP 6.47, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): CNC(=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: MPTVYBQTBOJQJK-FBCTZMOOSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.49, ALogP 2.57, HBA 7, HBD 1, PSA 111.91, QED 0.73
Compound (SMILES): CCN(C(C)=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: CJODJTREZJNDLK-BYDLNXCSSA-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 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 459.54, ALogP 3.31, HBA 7, HBD 0, PSA 103.12, QED 0.64
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-CGPRNCPCSA-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 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 473.57, ALogP 3.7, HBA 7, HBD 0, PSA 103.12, QED 0.6
Compound (SMILES): CO[C@]12C(=O)CC[C@@]1(C=O)C2[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: ILOPCBGGQTWPKD-LMINUHAASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 278.35, ALogP 2.06, HBA 4, HBD 0, PSA 55.9, QED 0.44
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: 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 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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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 M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Antagonist activity at M2 receptor assessed as inhibition of carbachol-induced bradycardia in rat atria
Measurement: Kd = 204.17 nM (pChEMBL 6.690000057220459)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 734.88, ALogP 2.17, HBA 6, HBD 5, PSA 175.25, QED 0.08
Compound (SMILES): CCc1ccccc1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: MHFQBTKQNSDSFL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 4.33, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): Cc1[nH]cnc1C1CCN(c2ncncc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: RWZXUCCSXXLDQI-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 371.85, ALogP 4.35, HBA 4, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): Cc1[nH]c(N)nc1C1CCN(c2ncncc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: JMIQKMRPKJYHOR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 386.86, ALogP 3.93, HBA 5, HBD 2, PSA 83.72, QED 0.71
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(C=Cc3ccccc32)CC1)NS(=O)(=O)C(F)(F)F
InChIKey: PEGBWCNPSOYCQX-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 643.57, ALogP 5.6, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): O=C1NCC(C(=O)NC(CCN2CCC3(C=Cc4ccccc43)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1
InChIKey: DGMDLJBNPFXPTQ-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 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 623.6, ALogP 3.96, HBA 4, HBD 4, PSA 102.57, QED 0.33
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIKey: LHXZSBCSKZHCLQ-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 483.96, ALogP 5.13, HBA 4, HBD 1, PSA 58.8, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: YCQGXADLLSNPOX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 605.57, ALogP 7.26, HBA 5, HBD 1, PSA 85.67, QED 0.34
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4NC(=O)NCCN4CCOCC4)ccc3C)ccc2n1
InChIKey: QXQVIBRVLYDXEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 607.64, ALogP 5.37, HBA 7, HBD 4, PSA 120.51, QED 0.21
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)COc2cccc3ccccc23)CC1
InChIKey: SPGJQQFMECWLOW-DEOSSOPVSA-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 499.58, ALogP 5.63, HBA 4, HBD 1, PSA 58.8, QED 0.46
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)COc2ccc3ccccc3c2)CC1
InChIKey: NFJPILFYQJBQHZ-VWLOTQADSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 499.58, ALogP 5.63, HBA 4, HBD 1, PSA 58.8, QED 0.46
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCNC2CCCCC2)CC1
InChIKey: NYFUEUAQOHRXHD-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 468.61, ALogP 4.71, HBA 4, HBD 2, PSA 61.6, QED 0.58
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCC(N)=O)CC1
InChIKey: RQFZYAOCNLQZLX-INIZCTEOSA-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 414.47, ALogP 2.67, HBA 4, HBD 2, PSA 92.66, QED 0.72
Compound (SMILES): CCN(Cc1nc[nH]n1)[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: LODDXUXHYQZBEM-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 544.52, ALogP 6.9, HBA 4, HBD 1, PSA 54.04, QED 0.31
Compound (SMILES): COc1ccc(CCn2ncc(C(=O)c3ccc(C)c(C)c3)n2)cc1
InChIKey: GFAWLUIEPMDUPY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Blockade of Kv1.5 channel expressed in LTK cells by patch clamp method
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 335.41, ALogP 3.38, HBA 5, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): C=C1CN2C3CCC2C1C(c1ccc(I)cc1)C3
InChIKey: GAMXLCNZCZEZGS-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 = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 351.23, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): COCCN(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: OYLSPKHKOGUFDA-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 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 550.52, ALogP 5.69, HBA 4, HBD 1, PSA 64.79, QED 0.39
Compound (SMILES): Cc1ccccc1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: XDAVVOMFBOEFCG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 4.07, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): CC(=O)Nc1nc(C)c(C2CCN(c3ncncc3-c3ccc(F)c(Cl)c3)CC2)[nH]1
InChIKey: AMBWABMRDGBHOI-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428.9, ALogP 4.31, HBA 5, HBD 2, PSA 86.8, QED 0.65
Compound (SMILES): Cc1ncn(C)c1C1CCN(c2ncncc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: VQDRZSMMROXNQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 385.87, ALogP 4.36, HBA 5, HBD 0, PSA 46.84, QED 0.67
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)cc1
InChIKey: LXRNZXWLGYBNKS-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 463.54, ALogP 4.79, HBA 4, HBD 1, PSA 58.8, QED 0.64
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)cc1
InChIKey: QAXOXNKZMXDIKU-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 479.54, ALogP 4.49, HBA 5, HBD 1, PSA 68.03, QED 0.6
Compound (SMILES): CC(C)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: AIHWMRGISSLYBL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 547.53, ALogP 6.73, HBA 4, HBD 1, PSA 59.37, QED 0.39
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCC(=O)N(C)C)CC1
InChIKey: JSEPYHVICWHIQR-SFHVURJKSA-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 442.53, ALogP 3.27, HBA 4, HBD 1, PSA 69.88, QED 0.7
Compound (SMILES): O=C(O)c1cncn1Cc1cc(Br)ccc1OCc1ccccc1
InChIKey: JMZRTWKYYHKYBJ-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 387.23, ALogP 3.97, HBA 4, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2n[nH]c(O)n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PLGYHEQJCJPPSA-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 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 546.49, ALogP 6.21, HBA 5, HBD 2, PSA 74.27, QED 0.34
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: 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 = 4.9 nM (pChEMBL 8.3100004196167)
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: 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 = 155 nM (pChEMBL 6.809999942779541)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET transfected in HEK293 cells
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET transfected in HEK293 cells
Measurement: Ki = 12.53 nM (pChEMBL 7.900000095367432)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET transfected in HEK293 cells
Measurement: Ki = 13.03 nM (pChEMBL 7.880000114440918)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 617.73, ALogP 1.48, HBA 5, HBD 4, PSA 163.22, QED 0.14
Compound (SMILES): CNC(=O)CN(C)[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: UHXQQBRUNHWYBZ-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 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 520.49, ALogP 5.93, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NWGYXBHPLFBXGE-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 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 534.52, ALogP 6.28, HBA 3, HBD 0, PSA 32.78, QED 0.39
Compound (SMILES): O=C(O)c1cc(-c2cccs2)n(Cc2cc(Br)ccc2OCc2ccccc2)n1
InChIKey: RLKUZPFHZIJURC-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 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 469.36, ALogP 5.7, HBA 5, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): Cc1cccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)c1
InChIKey: JWQXXOLUOCHGFG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 4.07, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): Cc1[nH]cnc1C1CCN(c2ncncc2-c2cccc(Cl)c2)CC1
InChIKey: TXEVILRPVNDVRU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 353.86, ALogP 4.21, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): COc1ncc(-c2ccc(F)c(Cl)c2)c(N2CCC(c3[nH]cnc3C)CC2)n1
InChIKey: UEOAEDYBCIOABB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 401.87, ALogP 4.36, HBA 5, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): COc1ncc(-c2ccc(F)c(C)c2)c(N2CCC(c3[nH]cnc3C)CC2)n1
InChIKey: QFLBHMYSGGBXPC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 381.45, ALogP 4.02, HBA 5, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC4CCN(C)CC4)ccc3C)ccc2n1
InChIKey: DGUSFVFTIHATAT-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 549.6, ALogP 6.39, HBA 6, HBD 2, PSA 79.38, QED 0.29
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)COc2ccc(O)cc2)CC1
InChIKey: BKNGEENZVXVBSH-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 465.52, ALogP 4.18, HBA 5, HBD 2, PSA 79.03, QED 0.64
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VLWPPHHWJYPARM-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 494.51, ALogP 4.39, HBA 6, HBD 1, PSA 101.94, QED 0.43
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CCN(CC3CC3)CC2)c1
InChIKey: CEIHUCQKHLGCPK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 559.54, ALogP 6.73, HBA 4, HBD 1, PSA 59.37, QED 0.36
Compound (SMILES): O=C(O)c1nn(Cc2cc(Br)ccc2OCc2ccccc2)cc1F
InChIKey: DDQCEABWCTWWBM-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 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 405.22, ALogP 4.11, HBA 4, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): Nc1ncc2cc(-c3ccc(F)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)ccc2n1
InChIKey: UGZLMJATMYOPLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.37, ALogP 5.29, HBA 4, HBD 2, PSA 80.9, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: NBLULIAPJNMHAP-VOVNARLJSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 404.46, ALogP 3.08, HBA 7, HBD 0, PSA 92.04, QED 0.71
Compound (SMILES): CO[C@@H]1C(=O)CC[C@](O)(C=O)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: UKNNCBXEELDDCU-SUJAAXHWSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.36, ALogP 1.42, HBA 5, HBD 1, PSA 76.13, QED 0.47
Compound (SMILES): CO[C@]12C(=O)CC[C@@]1(CO)C2[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: CANZHCRPLGNWCR-LMINUHAASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 280.36, ALogP 1.86, HBA 4, HBD 1, PSA 59.06, QED 0.62
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](N)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XRGRBIWYLQEBSZ-QJJJLASOSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.38, ALogP 6.21, HBA 2, HBD 1, PSA 35.25, QED 0.58
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
Measurement: Ki = 2132 nM (pChEMBL 5.670000076293945)
Descriptors: MW 576.67, ALogP 1.69, HBA 5, HBD 4, PSA 150.86, QED 0.26
Compound (SMILES): COCCNC(=O)CN(C)[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: PTYBAWAKWJULSH-CSEYDVTNSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 564.54, ALogP 5.95, HBA 4, HBD 1, PSA 50.8, QED 0.29
Compound (SMILES): Cc1[nH]cnc1C1CCN(c2ncncc2-c2ccccc2Cl)CC1
InChIKey: COXSKRJIVKLXSW-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 353.86, ALogP 4.21, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): COc1cccc(-c2cncnc2N2CCC(c3[nH]cnc3C)CC2)c1
InChIKey: PWLOHJCSBUHAHZ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 349.44, ALogP 3.57, HBA 5, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4C)ccc3C)ccc2n1
InChIKey: DEPQMFLVQJEMPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.91, ALogP 6.88, HBA 4, HBD 2, PSA 66.91, QED 0.33
Compound (SMILES): COC(=O)NC(CCN1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MAVBWNPZMIJLIT-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 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 569.55, ALogP 5.52, HBA 4, HBD 2, PSA 70.67, QED 0.43
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)COc2cccc(Cl)c2)CC1
InChIKey: YHYVINUYPDBICW-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 483.96, ALogP 5.13, HBA 4, HBD 1, PSA 58.8, QED 0.59
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CCN(C3CCCC3)CC2)c1
InChIKey: IFVDAKOERJNKCP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 573.57, ALogP 7.26, HBA 4, HBD 1, PSA 59.37, QED 0.35
Compound (SMILES): Cc1cn(Cc2cc(Br)ccc2OCc2ccccc2)nc1C(=O)O
InChIKey: LCKZHHQFSLZDQW-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 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 401.26, ALogP 4.28, HBA 4, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): Nc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3Cl)ccc2n1
InChIKey: COCBLXXASLXQGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 442.83, ALogP 5.8, HBA 4, HBD 2, PSA 80.9, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](N(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QFWDZXVIJNCCSH-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 = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 417.5, ALogP 3, HBA 7, HBD 0, PSA 86.05, QED 0.7
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-ASUQIVHDSA-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 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 431.49, ALogP 2.57, HBA 7, HBD 1, PSA 111.91, QED 0.73
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](CN(C)C)[C@]2(C)CC(=O)[C@@H]3CO[C@H](c4ccoc4)CC3(C)[C@H]2C1=O
InChIKey: RUUVSDJOLFLHAT-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 3.04, HBA 7, HBD 0, PSA 86.05, QED 0.68
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: ADVAKZKECLPQAL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 284.34, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1ccccc1
InChIKey: GPAIMYGNLZYSRN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 272.3, ALogP 3.69, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1
InChIKey: QRUJOOQWHBDHME-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 = 10897 nM (pChEMBL 4.960000038146973)
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 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 = 3758 nM (pChEMBL 5.420000076293945)
Descriptors: MW 448.56, ALogP 6.6, HBA 4, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): CN[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: BGHSMICSHLUMLM-AFLPVOFRSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 449.41, ALogP 6.48, HBA 2, HBD 1, PSA 21.26, QED 0.53
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 561.66, ALogP 1.12, HBA 5, HBD 5, PSA 157.64, QED 0.18
Compound (SMILES): COCCN(C)C(=O)CN(C)[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: RUTKNWZWCDYBRI-NUYCEAJWSA-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 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 578.57, ALogP 6.29, HBA 4, HBD 0, PSA 42.01, QED 0.31
Compound (SMILES): CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIKey: UNAANXDKBXWMLN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 279.86, ALogP 4.74, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Oc1ccccc1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: IZFIXANBEYSEOB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 303.32, ALogP 3.47, HBA 5, HBD 3, PSA 86.72, QED 0.5
Compound (SMILES): COc1ccccc1-c1cncnc1N1CCC(c2[nH]cnc2C)CC1
InChIKey: MLAWOXNCSWOIBV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 349.44, ALogP 3.57, HBA 5, HBD 1, PSA 66.93, QED 0.78
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: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 564.61, ALogP 7.45, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CCNCC2)c1
InChIKey: PFWFUDCVIXPZQE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 505.45, ALogP 5.61, HBA 4, HBD 2, PSA 68.16, QED 0.48
Compound (SMILES): CN1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: YKUSARKBLWKFGR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 519.48, ALogP 5.95, HBA 4, HBD 1, PSA 59.37, QED 0.46
Compound (SMILES): CC(O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: TVYAGYAFMIHBHE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 549.5, ALogP 5.66, HBA 5, HBD 2, PSA 79.6, QED 0.43
Compound (SMILES): O=C(O)c1nn(Cc2cc(Br)ccc2OCc2ccccc2)cc1Br
InChIKey: MYUARQRELPTIBO-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 466.13, ALogP 4.73, HBA 4, HBD 1, PSA 64.35, QED 0.57
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)c(F)cc3C)ccc2n1
InChIKey: WVFQMQMZKASZFL-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 454.43, ALogP 6.06, HBA 4, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): COc1cccc(OCC#Cc2ccc(C)cn2)c1
InChIKey: IWIQADUKHWVVCF-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 = 7926 nM (pChEMBL 5.099999904632568)
Descriptors: MW 253.3, ALogP 2.83, HBA 3, HBD 0, PSA 31.35, QED 0.79
Compound (SMILES): COc1cccc(OCC#Cc2cc(C)ccn2)c1
InChIKey: WIBMFCQFPKUTPZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.3, ALogP 2.83, HBA 3, HBD 0, PSA 31.35, QED 0.79