lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)c(C)cc12
InChIKey: RBYNVYWHUQMOGA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated intracellular cAMP accumulation preincubated for 30 mins measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 375.56, ALogP 6.84, HBA 3, HBD 1, PSA 28.16, QED 0.49
Compound (SMILES): Cc1cc(C)c(Nc2nc3cccc(N(CC4CC4)C4CCOCC4)c3cc2C)c(C)c1
InChIKey: IOAOJCXOGVORFO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated intracellular cAMP accumulation preincubated for 30 mins measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 429.61, ALogP 6.61, HBA 4, HBD 1, PSA 37.39, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.Oc1cccc(C2CCC3CCCCN3C2)c1
InChIKey: IXLZJCYTLAFFMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.34, ALogP 3.12, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: RHTXSPWFNLOEIR-VZZRTTEASA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 369.37, ALogP -5.39, HBA 11, HBD 9, PSA 192.33, QED 0.22
Compound (SMILES): CO[C@H]1O[C@H](C)[C@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: DDTZJHXLXKTKCV-LMWFTFQKSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.37, ALogP -4.36, HBA 10, HBD 8, PSA 172.1, QED 0.25
Compound (SMILES): C[C@H]1C[C@H](N)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KFAHUFMWLAVDGT-WAGSQZOVSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 336.39, ALogP -4.39, HBA 9, HBD 9, PSA 179.66, QED 0.25
Compound (SMILES): C[C@H]1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WJJVGBUUWKHCQX-GWKHEUGJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 337.37, ALogP -4.35, HBA 9, HBD 9, PSA 173.87, QED 0.25
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: UQSNMDDZJRJJQN-UWYSCFCESA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 351.35, ALogP -4.59, HBA 10, HBD 8, PSA 172.1, QED 0.23
Compound (SMILES): CO[C@H]1O[C@H](C)[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: KFHKERRGDZTZQJ-UZYNFKIKSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 335.35, ALogP -3.56, HBA 9, HBD 7, PSA 151.87, QED 0.26
Compound (SMILES): CCCN1CC[C@H]2c3cccc(OC)c3CC[C@@H]21
InChIKey: VUKJBNUKLLGULS-ZFWWWQNUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AQSAVWDCKRXSBP-OLMNPRSZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 357.48, ALogP 3.15, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): CC(c1ccccc1)C(CS)C(=O)N[C@@H](C)C(=O)O
InChIKey: ABBSOQIXYPZCKO-YZRBJQDESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 281.38, ALogP 1.93, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CCCN(CCC)[C@H]1Cc2cccc(O)c2C[C@H]1C
InChIKey: RGZPLWVASVRKAR-CJNGLKHVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity of [3H]spiroperidol to striatal Dopamine receptor D2 binding sites
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cc1ccc(O)c(C(=O)NC[C@]2(C)C[C@H](O)CC(C)(C)C2)c1
InChIKey: KKAWWXZKEJBVTJ-FZKQIMNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of [3H]DAMGO from mouse brain homogenate Mu opioid receptor
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 305.42, ALogP 3.01, HBA 3, HBD 3, PSA 69.56, QED 0.8
Compound (SMILES): C[C@H](CSC(=O)C(C)(C)C)C(=O)N(CC(=O)O)C1CCCC1
InChIKey: XRKXJJYSKUIIEN-LLVKDONJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 329.46, ALogP 2.78, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): CCCN1CC[C@@H]2c3cccc(OC)c3CC[C@@H]21
InChIKey: VUKJBNUKLLGULS-HIFRSBDPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1ccc2c(c1)N(CCN(C)C)CCO2
InChIKey: DVDMPYVRIBHKEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 236.31, ALogP 1.46, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): C[C@H]1C[C@H](N)[C@H](O)[C@@H](O)[C@H]1N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KFAHUFMWLAVDGT-GWKHEUGJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 336.39, ALogP -4.39, HBA 9, HBD 9, PSA 179.66, QED 0.25
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: UQSNMDDZJRJJQN-BRLHDQLVSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.35, ALogP -4.59, HBA 10, HBD 8, PSA 172.1, QED 0.23
Compound (SMILES): CO[C@H]1O[C@H](C)[C@@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: KFHKERRGDZTZQJ-SHCNSHNESA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.35, ALogP -3.56, HBA 9, HBD 7, PSA 151.87, QED 0.26
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: RHTXSPWFNLOEIR-WMJPNYPXSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.37, ALogP -5.39, HBA 11, HBD 9, PSA 192.33, QED 0.22
Compound (SMILES): C[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WJJVGBUUWKHCQX-HDFVMYTFSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 337.37, ALogP -4.35, HBA 9, HBD 9, PSA 173.87, QED 0.25
Compound (SMILES): CO[C@H]1O[C@H](C)[C@@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: DDTZJHXLXKTKCV-XYEXGHKBSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 353.37, ALogP -4.36, HBA 10, HBD 8, PSA 172.1, QED 0.25
Compound (SMILES): O=C(NNc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccccc1
InChIKey: RNLVSBAEKQHTSD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 371.4, ALogP 3.53, HBA 5, HBD 3, PSA 88.05, QED 0.48
Compound (SMILES): CC[C@H](CC1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: BPVKTBUBZOBDHE-QTWGFKIWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Chicken liver
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.52, ALogP 1.48, HBA 9, HBD 7, PSA 205.58, QED 0.26
Compound (SMILES): CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FSIRXIHZBIXHKT-NHYWBVRUSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Lactobacillus casei ATCC 7469
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29
Compound (SMILES): CC[C@@H](CC1=Nc2c(N)nc(N)nc2NC1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UWJVCMUANRKMFF-NHYWBVRUSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Chicken liver
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 469.5, ALogP 1.77, HBA 9, HBD 6, PSA 205.91, QED 0.3
Compound (SMILES): CC[C@H]1CNc2cc3oc(=O)cc(C(F)(F)F)c3cc2[C@@H]1CC
InChIKey: ABMNASWKARFNAA-VHSXEESVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 325.33, ALogP 4.76, HBA 3, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): COCc1c[nH]c(-c2ccc(OC[C@@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)n1
InChIKey: VCZOJHDSELRWFA-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 441.53, ALogP 2.81, HBA 7, HBD 3, PSA 97.86, QED 0.35
Compound (SMILES): CCOCCNC[C@H](O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: FNAKPXHJPVVSGR-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 387.51, ALogP 3.17, HBA 6, HBD 3, PSA 79.4, QED 0.44
Compound (SMILES): COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(C(C)(C)C)c[nH]3)cc2)cc1OC
InChIKey: XOVWJSJPGSUEGT-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 453.58, ALogP 3.96, HBA 6, HBD 3, PSA 88.63, QED 0.38
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AQSAVWDCKRXSBP-QGTPRVQTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 357.48, ALogP 3.15, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O
InChIKey: ABBSOQIXYPZCKO-JBLDHEPKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 281.38, ALogP 1.93, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC[C@@H](NC[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](CCO)C(=O)O
InChIKey: LMTIEVNRUFAFPM-NYXISSTPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Activity against bovine Farnesyltransferase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.62, ALogP 0.2, HBA 7, HBD 7, PSA 136.71, QED 0.18
Compound (SMILES): CCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1.[Cl-]
InChIKey: DUWKUHWHTPRMAP-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 257.36, ALogP 2.41, HBA 3, HBD 1, PSA 32.04, QED 0.85
Compound (SMILES): CC(=O)O.CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WGDILOYEDSEMIJ-MIWMOQLASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for its inhibitory activity against dog plasma renin
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 945.22, ALogP 4.87, HBA 10, HBD 9, PSA 266.96, QED 0.05
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: NQEXNUZFXBFSAT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.09, ALogP 6.21, HBA 6, HBD 1, PSA 75.55, QED 0.37
Compound (SMILES): CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: UOTAFSKJYBNPQN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 486.04, ALogP 5.43, HBA 6, HBD 1, PSA 75.55, QED 0.43
Compound (SMILES): CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: VYSFGXIJBMVHLD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 460.6, ALogP 5.02, HBA 6, HBD 1, PSA 90.11, QED 0.51
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: IPVDZHXIOYMFOA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.68, ALogP 5.84, HBA 6, HBD 1, PSA 90.11, QED 0.4
Compound (SMILES): CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: RJZRVEYPSAOCRA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.63, ALogP 5.06, HBA 6, HBD 1, PSA 90.11, QED 0.47
Compound (SMILES): CCc1c(CCN2CC(O)C2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: GSINUWBRRMXBHH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 446.62, ALogP 4.72, HBA 6, HBD 1, PSA 73.04, QED 0.54
Compound (SMILES): CCc1c(CCN2CCCCC2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: NFRPQAOXAFIHRH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.68, ALogP 6.53, HBA 5, HBD 0, PSA 52.81, QED 0.38
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: IAFCPJBLADLACE-LCDGHNAASA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of G6PD in HEK293T cells assessed as accumulation of 6-phosphogluconate after 5 hrs by LC-MS/MS analysis using 6-aminonicotinamide
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 360.54, ALogP 4.29, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): COC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: QUSJHWWZBZTSAD-GPYRIXEGSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of G6PD in HEK293T cells assessed as accumulation of 6-phosphogluconate after 5 hrs by LC-MS/MS analysis using 6-aminonicotinamide
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 347.5, ALogP 4.32, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): C[C@]12CC[C@H](NS(N)(=O)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QLIJDTTVUNSTPX-LUJOEAJASA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of G6PD in HEK293T cells assessed as accumulation of 6-phosphogluconate after 5 hrs by LC-MS/MS analysis using 6-aminonicotinamide
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 368.54, ALogP 2.76, HBA 3, HBD 2, PSA 89.26, QED 0.79
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-FZCSVUEKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KTXPIROOASTZFM-BPNMPVEJSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of G6PD in HEK293T cells assessed as accumulation of 6-phosphogluconate after 5 hrs by LC-MS/MS analysis using 6-aminonicotinamide
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 395.61, ALogP 4.15, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NS(N)(=O)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CNKDNBLUPNATQZ-FZCSVUEKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of G6PD in HEK293T cells assessed as accumulation of 6-phosphogluconate after 5 hrs by LC-MS/MS analysis using 6-aminonicotinamide
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 396.6, ALogP 3.4, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): C[C@]12CC[C@H](NS(C)(=O)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: NYKVWUZHTBBSKW-QNEXQYMPSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of G6PD in HEK293T cells assessed as accumulation of 6-phosphogluconate after 5 hrs by LC-MS/MS analysis using 6-aminonicotinamide
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.61, ALogP 3.12, HBA 4, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): O=C(O)C(F)(F)F.O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCCCNCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: LFBROBFDCPLXOA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TPD1 (unknown origin) activity using 3'-phosphotyrosine-containing 5'-[32P]-labeled single-stranded DNA oligonucleotide by PAGE assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 648.76, ALogP 5.79, HBA 8, HBD 2, PSA 102.2, QED 0.16
Compound (SMILES): Cc1ccc(-c2ccc(N)nn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: UCIZAIFZGCLTCQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.47, ALogP 4.26, HBA 6, HBD 2, PSA 103.02, QED 0.49
Compound (SMILES): Cc1ccc(-c2ncnc3nc[nH]c23)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: UGRDXUPKHPRFPG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 436.48, ALogP 4.55, HBA 6, HBD 2, PSA 105.68, QED 0.4
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)Nc4ccccc4)nn3c2)c1
InChIKey: ZHQQAUZUCZADLB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.54, ALogP 3.51, HBA 7, HBD 3, PSA 130.38, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCc4ccccc4)nn3c2)c1
InChIKey: VZNIRAZUNUQBIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 479.57, ALogP 3.19, HBA 7, HBD 3, PSA 130.38, QED 0.39
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4ccccc4)nn3c2)c1
InChIKey: WCZUQCRTCZORNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.59, ALogP 3.23, HBA 7, HBD 3, PSA 130.38, QED 0.36
Compound (SMILES): Cc1noc(C)c1CCNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: GABNZMRCOCJMDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 512.6, ALogP 2.84, HBA 9, HBD 3, PSA 156.41, QED 0.34
Compound (SMILES): CN(C)C(=O)CNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: RXGDQEJCSZROIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.55, ALogP 1.08, HBA 8, HBD 3, PSA 150.69, QED 0.48
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCn4cccn4)nn3c2)c1
InChIKey: KFYHKGHTVWFWKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.56, ALogP 1.89, HBA 9, HBD 3, PSA 148.2, QED 0.36
Compound (SMILES): Cc1nc(CCNC(=O)Nc2nc3ccc(-c4cncc(S(=O)(=O)NC(C)(C)C)c4)cn3n2)cs1
InChIKey: GUXYVZVGGMEFRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.64, ALogP 3, HBA 9, HBD 3, PSA 143.27, QED 0.34
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4cnccn4)nn3c2)c1
InChIKey: XXTRABUBNQCLAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.57, ALogP 2.02, HBA 9, HBD 3, PSA 156.16, QED 0.35
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4nnc(C5CC5)o4)nn3c2)c1
InChIKey: FPXFSAATUVYBTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 525.6, ALogP 2.49, HBA 10, HBD 3, PSA 169.3, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCn4nnc(C5CC5)n4)nn3c2)c1
InChIKey: CTMJHHLZQLYKLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 525.6, ALogP 1.55, HBA 11, HBD 3, PSA 173.98, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCCn4nnc(C5CC5)n4)nn3c2)c1
InChIKey: KWIPWMYEDATTRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 539.63, ALogP 1.94, HBA 11, HBD 3, PSA 173.98, QED 0.27
Compound (SMILES): CNC(=O)CNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: JNHDBBKZWUWKLB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.52, ALogP 0.74, HBA 8, HBD 4, PSA 159.48, QED 0.42
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2)c1
InChIKey: PVOKBUZWKYUCKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 500.59, ALogP 1.61, HBA 8, HBD 3, PSA 150.69, QED 0.47
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2)c1
InChIKey: YYHMQTWHCVOTAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.58, ALogP 0.85, HBA 9, HBD 3, PSA 159.92, QED 0.43
Compound (SMILES): CN1CCN(C(=O)CNC(=O)Nc2nc3ccc(-c4cncc(S(=O)(=O)NC(C)(C)C)c4)cn3n2)CC1
InChIKey: HYIDZNMZGFEUTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 529.63, ALogP 0.76, HBA 9, HBD 3, PSA 153.93, QED 0.42
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)c3ccncc3)nc12
InChIKey: MADRUEVBYJEFFT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 299.36, ALogP 3.26, HBA 5, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
InChIKey: XNCQMFVABACABG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human muscarinic M5 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.84, ALogP 3.47, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): COc1cc(OC)c2c(c1CO)C[C@H]1c3cc4c(cc3CCN1C2)OCO4
InChIKey: WQKIFVVNHWIOKA-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: IC50 = 323.79 nM (pChEMBL 6.489999771118164)
Descriptors: MW 369.42, ALogP 2.58, HBA 6, HBD 1, PSA 60.39, QED 0.9
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(OC)cc3[C@@H]1C2
InChIKey: JVNZVNCHIUVRJV-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as receptor protein were loaded into the reaction tube and incubated in 30° C. water bath for 60 minutes. The reaction was terminated in a refrigerator. The reaction mixture was put in a Millipore filter (millipore) cell sample collector, filtered through suction filtration using GF/C glass fiber filter paper, and dried. The resulting sample was placed into 0.5 mL tube. 500 μL liquid scintillation fluid was added and intensity of radioactivity was determined by counting. For dopamine D1 receptor: isotope receptor ligands [3H] SCH23390 (85.0 Ci/mmol) (D1-selective, purchased from Amersham Corporation), D1 receptor protein expressed in HEK-293 cells; For D2 dopamine receptor: isotope receptor ligands [3H] Spiperone (77.0 Ci/mmol) (D2-selective, purchased from Amersham Corporation); D2 receptor protein expressed in HEK-293 cells; For 5-HT1A receptor: isotope receptor ligands [3H] 8-OH-DPAT; 5-HT1A receptor protein expressed in HEK-293 cells; For 5-HT2A receptor: isotope receptor ligands [3H]-Ketanserin; 5-HT2A receptor protein expressed in HEK-293 cells.
Measurement: IC50 = 113.81 nM (pChEMBL 6.940000057220459)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3c(CO)c(OC)cc(OC)c3CN1CC2
InChIKey: FDMHBTAXJFCYLV-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: IC50 = 113.81 nM (pChEMBL 6.940000057220459)
Descriptors: MW 385.46, ALogP 2.87, HBA 6, HBD 1, PSA 60.39, QED 0.85
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIKey: IYEFMXWWGFOWHC-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: IC50 = 141.58 nM (pChEMBL 6.849999904632568)
Descriptors: MW 339.39, ALogP 3.09, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)cc(OC)c3[C@@H]1C2
InChIKey: HFKSXXFKEYZDQL-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(OC)c(OC)c3[C@@H]1C2
InChIKey: OWQWXZCNCVEPNZ-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 23.76 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.46, ALogP 3.39, HBA 6, HBD 0, PSA 49.39, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3cc(C)cc(C)c3CN1CC2
InChIKey: BEZZGCHAIFWOPE-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293 cells
Measurement: IC50 = 1155.3 nM (pChEMBL 5.940000057220459)
Descriptors: MW 323.44, ALogP 3.98, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3cc(C)cc(C)c3CN1CC2
InChIKey: BEZZGCHAIFWOPE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: IC50 = 2917.2 nM (pChEMBL 5.539999961853027)
Descriptors: MW 323.44, ALogP 3.98, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1ccc2c(c1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIKey: XZPOSTRUOZYGKG-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 346.76 nM (pChEMBL 6.460000038146973)
Descriptors: MW 311.38, ALogP 3.06, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(O)c(OC)c3[C@@H]1C2
InChIKey: COLMLJLOZPVXNR-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 52.34 nM (pChEMBL 7.28000020980835)
Descriptors: MW 371.43, ALogP 3.08, HBA 6, HBD 1, PSA 60.39, QED 0.89
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(O)cc3[C@@H]1C2
InChIKey: FRWMMTRZIGEDEP-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3c(CO)c(OC)cc(OC)c3CN1CC2
InChIKey: MGVDVMXKPXRHQC-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 146.99 nM (pChEMBL 6.829999923706055)
Descriptors: MW 371.43, ALogP 2.57, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3cc(C)cc(C)c3CN1CC2
InChIKey: OGNNKKYFJYJQEU-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 160.99 nM (pChEMBL 6.789999961853027)
Descriptors: MW 309.41, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc(F)c2)C1)N1CCN(c2ccncc2)CC1
InChIKey: AEFRRLXAXLOWAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.47, ALogP 1.19, HBA 5, HBD 0, PSA 73.82, QED 0.77
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc(Cl)c2F)C1)N1CCN(c2ccncc2)CC1
InChIKey: IZNWMKAMINDAQQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.91, ALogP 1.84, HBA 5, HBD 0, PSA 73.82, QED 0.73
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc(Cl)c2)C1)N1CCN(c2ccncc2)CC1
InChIKey: PABSFRKSYBREHM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 420.92, ALogP 1.7, HBA 5, HBD 0, PSA 73.82, QED 0.75
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3ncccc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: GLJRUHNTCQSZIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 437.53, ALogP 1.6, HBA 6, HBD 0, PSA 86.71, QED 0.62
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2ccc3ncccc3c2)C1)N1CCN(c2ccncc2)CC1
InChIKey: YVPNQGPBJDONTM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 437.53, ALogP 1.6, HBA 6, HBD 0, PSA 86.71, QED 0.62
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2ccc3occc3c2)C1)N1CCN(c2ccncc2)CC1
InChIKey: CWYLFPFNCFKYAI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 426.5, ALogP 1.8, HBA 6, HBD 0, PSA 86.96, QED 0.63
Compound (SMILES): Cn1cc(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)cn1
InChIKey: ZWUFGCGQQCGVHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 390.47, ALogP -0.22, HBA 7, HBD 0, PSA 91.64, QED 0.72
Compound (SMILES): Cc1nc(C(F)(F)F)c(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)s1
InChIKey: AAEYDFXKGIXSDP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 475.52, ALogP 1.83, HBA 7, HBD 0, PSA 86.71, QED 0.67
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CC(C(=O)N2CCN(c3ccncc3)CC2)C1
InChIKey: NVENFANZEHYQEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 405.48, ALogP 0.66, HBA 7, HBD 0, PSA 99.85, QED 0.74
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc(Cl)c2Cl)C1)N1CCN(c2ccncc2)CC1
InChIKey: DCRKSTFXDNYHDN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 455.37, ALogP 2.36, HBA 5, HBD 0, PSA 73.82, QED 0.71
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1)N1CCN(c2ccncc2)CC1
InChIKey: ZWGPXXNUIQKFHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 430.49, ALogP 0.78, HBA 7, HBD 0, PSA 92.28, QED 0.71
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccnc2)C1)N1CCN(c2ccncc2)CC1
InChIKey: DAGXTIFFZOFWSR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 387.47, ALogP 0.45, HBA 6, HBD 0, PSA 86.71, QED 0.76
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2ccc(Cl)nc2)C1)N1CCN(c2ccncc2)CC1
InChIKey: AZXRZTIOMCILRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.91, ALogP 1.1, HBA 6, HBD 0, PSA 86.71, QED 0.69
Compound (SMILES): Cc1cc(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)cnc1Cl
InChIKey: YEOLWLULFWGOCV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.94, ALogP 1.41, HBA 6, HBD 0, PSA 86.71, QED 0.67
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccnc2Cl)C1)N1CCN(c2ccncc2)CC1
InChIKey: RUYPTLOTHYTIBX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 421.91, ALogP 1.1, HBA 6, HBD 0, PSA 86.71, QED 0.69
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C1)N1CCN(c2ccncc2)CC1
InChIKey: WLTUMZHNMNHZMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.51, ALogP 0.99, HBA 6, HBD 0, PSA 83.05, QED 0.72
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: GOKSDAYTCVNLDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 1.6, HBA 6, HBD 0, PSA 86.71, QED 0.62
Compound (SMILES): COc1cccc(S(=O)(=O)NC(C)(C)CCCOCn2ccc(=O)[nH]c2=O)c1
InChIKey: PYDAKBNJFHKEOT-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 411.48, ALogP 1.06, HBA 7, HBD 2, PSA 119.49, QED 0.56
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1Cl
InChIKey: XQBPPDCMJCMQKW-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 415.9, ALogP 1.7, HBA 6, HBD 2, PSA 110.26, QED 0.61
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: NRVNGKKVTWREFC-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 415.9, ALogP 1.7, HBA 6, HBD 2, PSA 110.26, QED 0.61