lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: NAULYXADLNIEES-RRPNLBNLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 157.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): C=CCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: LWSMSVQQKULODQ-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 226.32, ALogP 2.92, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIKey: XRTJYEIMLZALBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(S(=O)(=O)N(C)C)c2)C1
InChIKey: KXDIYSZQVVAYOA-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 310.46, ALogP 2.53, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): c1ccc(CN2CCC(CCCc3noc4ccccc34)CC2)cc1
InChIKey: WNFJUFWSHLTWLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.46, ALogP 5.06, HBA 3, HBD 0, PSA 29.27, QED 0.63
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(NS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: SWFXFUUQMZDQAK-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptors using [3H]8-OH-DPAT in homogenized rat cloned CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.41, ALogP 3.54, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccc(O)cc1-c1ccccc1
InChIKey: KRNFPVYITPSSLI-DEOSSOPVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 554.05, ALogP 5.83, HBA 5, HBD 2, PSA 82.11, QED 0.33
Compound (SMILES): CC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: MCWNRJVMXBUUPG-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): CNc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FHJRKGXJBXPBGA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 240.33, ALogP 4.01, HBA 3, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
InChIKey: LEBVLXFERQHONN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.44, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: YGGFNZNCDVBJQV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 286.76, ALogP 4.64, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccccc3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: TWZCFUMUHHRAON-ZERDJVMZSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 557.68, ALogP 3.5, HBA 8, HBD 3, PSA 131.39, QED 0.36
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCC3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: OBJZIYFSENTWIJ-WYEYVKMPSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 549.71, ALogP 3.83, HBA 8, HBD 3, PSA 131.39, QED 0.35
Compound (SMILES): CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21
InChIKey: RIOXQFHNBCKOKP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute to the elimination of ATRA by catalyzing its 4-hydroxylation in the mammalian liver and skin, including that of humans as well as swine. Applicant evaluated the potential RAMBA activity of several azoles using pig liver microsomes, a rich source of CYP activity, comprising many different CYP 450 isoforms. Therefore, this approach, while a reasonable way to assess CYP inhibitors with broad activities may or may not be the best way to discover RAMBAs with selectivity for the skin, which has a much more narrow complement of CYP expression. As understanding in this area has progressed, a more specific CYP inhibition assay can be used to provide better predictivity of activity in human skin. Nevertheless, this assay may still be used as a general predictor of overall CYP activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 2.57, HBA 5, HBD 2, PSA 85.25, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCC1
InChIKey: FQLSDZRDGGRNBU-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 221.3, ALogP 1.02, HBA 3, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): CCCN1CCC=C(c2csc(N)n2)C1
InChIKey: VJPANQWIZQHGMJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of binding of [3H]SCH-23390 to Dopamine receptor D1 was determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 223.34, ALogP 2.22, HBA 4, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: WKRCOZSCENDENK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): C=CCNC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]12C
InChIKey: RNJZMSPKIZZLPD-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 451.56, ALogP 1.87, HBA 7, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): C=CCNC(=O)O[C@H]1[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]2(C)[C@H]1OC(C)=O
InChIKey: HHDUOSGLNRNKOV-VYHDIKPLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 493.6, ALogP 2.44, HBA 8, HBD 3, PSA 131.39, QED 0.39
Compound (SMILES): COc1ccc2sc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2n1
InChIKey: ZENQPOAIMJIBQI-AWEZNQCLSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity against activated protein C (APC)
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 474.57, ALogP 1.25, HBA 8, HBD 4, PSA 164.49, QED 0.23
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCO)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: OPONMKGBDLZKIW-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 497.59, ALogP 1.25, HBA 9, HBD 4, PSA 151.62, QED 0.32
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccc(N)cc3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: LMFLESJDFBQALN-ZERDJVMZSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 572.7, ALogP 3.08, HBA 9, HBD 4, PSA 157.41, QED 0.23
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccccn3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: PSLUFJFHTBIXMW-WYEYVKMPSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 558.67, ALogP 2.89, HBA 9, HBD 3, PSA 144.28, QED 0.35
Compound (SMILES): N#Cc1cccc([C@@H]2CCCN(CC3CC3)C2)c1
InChIKey: RWFSSGIYTQCWMB-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 240.35, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCOC)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: DIDPKRFZFROQIV-VYHDIKPLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 511.61, ALogP 1.9, HBA 9, HBD 3, PSA 140.62, QED 0.28
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2c1nnc(-c2ccccc2)o1
InChIKey: BTMJKIPIYJYOOV-OAHAVBBTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]dopamine uptake into rat striatal synaptosomes
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): CC(/C=C/C1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: YDJABWPMZKPOCN-JODANDAUSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to RAR alpha receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): N#Cc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1
InChIKey: BARYHSADJVEXIX-HXUWFJFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 290.41, ALogP 3.98, HBA 2, HBD 0, PSA 27.03, QED 0.85
Compound (SMILES): CCC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: TYYIXERJKMDZBL-FQNRMIAFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 242.37, ALogP 3.54, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4cnccc4s3)C2=O)c1
InChIKey: AWWJKLUXUPMJND-AWEZNQCLSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity against activated protein C (APC)
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCUYSUZEBJQJPS-YWRSBGDESA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR gamma
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 352.52, ALogP 5.96, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: NSUMJVKYPHTODI-FPIZNTTDSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR beta
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.57, ALogP 6.74, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChIKey: YSXKPIUOCJLQIE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIKey: PQJGWYQPOHCEDO-ZDUSSCGKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC1CSCCN1C2
InChIKey: LSADLCFIPFOYOF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 533.7, ALogP 6.49, HBA 4, HBD 1, PSA 52.65, QED 0.33
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIKey: OMACGBWDDJLXNR-LBPRGKRZSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity against activated protein C (APC)
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 479.97, ALogP 2.02, HBA 7, HBD 4, PSA 149.47, QED 0.24
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIKey: VWOKJHQJMHGXMV-ZDUSSCGKSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity against activated protein C (APC)
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 463.97, ALogP 2.31, HBA 6, HBD 3, PSA 129.24, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3)c2cc1OC
InChIKey: MJKCGAHOCZLYDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using biotinylated-PTP1B (Tyr66) as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by ELISA
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CS
InChIKey: RMAHZBKEPFXNHG-GJZGRUSLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, MMP-3
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.5, ALogP 0.92, HBA 4, HBD 4, PSA 87.3, QED 0.49
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2C(=O)Oc1ccccc1
InChIKey: AAEKULYONKUBOZ-WQUXRXDGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibition uptake of [2H]-Dopamine
Measurement: Ki = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 355.87, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): N=C(N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIKey: VNBAVMHWKPMKEO-ZDUSSCGKSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity against activated protein C (APC)
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 478.99, ALogP 1.9, HBA 7, HBD 4, PSA 155.26, QED 0.18
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4O)C3=O)cc2c1
InChIKey: WYPLWOJSDQFHPG-FQEVSTJZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity against tissue plasminogen activator (t-Pa)
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 468.54, ALogP 1.92, HBA 6, HBD 4, PSA 145.81, QED 0.31
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccnc(Cl)c4s3)C2=O)c1
InChIKey: QWKBVYMYRJYVKE-ZDUSSCGKSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity against activated protein C (APC)
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 479.97, ALogP 2.02, HBA 7, HBD 4, PSA 149.47, QED 0.24
Compound (SMILES): Cc1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c(O)c1
InChIKey: MJALKSPFTYWAAL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Human Serine Protease Thrombin.
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 266.3, ALogP 2.53, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): COc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: MXYHBEGHRXMSNT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Human Serine Protease Thrombin.
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 282.3, ALogP 2.23, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: QFGHSAAJZBLSSS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Human Serine Protease Thrombin.
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 266.3, ALogP 2.53, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIKey: NTFWSCPFRKNWEI-FQEVSTJZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 422.51, ALogP 2.2, HBA 4, HBD 3, PSA 116.35, QED 0.42
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccncc4s3)C2=O)c1
InChIKey: WCGRPZYMHYKYHQ-AWEZNQCLSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity against activated protein C (APC)
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse recombinant carbonic anhydrase 15 by stopped flow CO2 hydrase assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QCMADQHNGQWKGW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 536.57, ALogP 1.75, HBA 9, HBD 4, PSA 199.91, QED 0.19
Compound (SMILES): CCC1(c2ccccc2)CCC(=O)NC1=O
InChIKey: JMBQKKAJIKAWKF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 1.77, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccc(N)cc3)[C@H](O)[C@@]2(C)O1
InChIKey: MLSRCZVEQHUNSA-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 530.66, ALogP 2.51, HBA 8, HBD 5, PSA 151.34, QED 0.29
Compound (SMILES): O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: PLHJDBGFXBMTGZ-WEVVVXLNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.16, ALogP 0.97, HBA 6, HBD 0, PSA 98.18, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: BXOKIJAEZHPQKJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.67, ALogP 6.18, HBA 4, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): C=CCN1CCC2c3cccc(C#N)c3CCC21
InChIKey: ZOXQOLDAOFYVMZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki > 455 nM (pChEMBL 6.3420000076293945)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3CSCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: BXOKIJAEZHPQKJ-HHHXNRCGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 519.67, ALogP 6.18, HBA 4, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ZCIXBBSRVLSRJQ-QPJJXVBHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken cSrc single mutant expressed in Escherichia coli
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 426.32, ALogP 4.19, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NYPYYCAJJQRRHV-BTDLAOMPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 6.0
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 801.98, ALogP 1.81, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): Oc1nc2c3c(ccc2[nH]1)CC[C@H](CNCc1ccccc1)O3
InChIKey: NJDDOYGAHXQMEQ-CQSZACIVSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity for the Human Dopamine receptor D4 was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): Oc1nc2c3c(ccc2[nH]1)CC[C@@H](CNCc1ccccc1)O3
InChIKey: NJDDOYGAHXQMEQ-AWEZNQCLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity for the Human Dopamine receptor D4 was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): FC(F)(F)c1nc2c3c(ccc2[nH]1)CCC(CNCc1ccccc1)O3
InChIKey: JFFIIIVILGKQSZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity for the Human Dopamine receptor D4 was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 361.37, ALogP 4.07, HBA 3, HBD 2, PSA 49.94, QED 0.74
Compound (SMILES): Oc1nc2c3c(ccc2[nH]1)CCC(CNCc1ccccc1)O3
InChIKey: NJDDOYGAHXQMEQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity for the Human Dopamine receptor D4 was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: QPAMXNZWXFZISY-SDNWHVSQSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity for retinoic acid receptor RXR gamma in transcriptional activation assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 368.54, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-RSZDUZASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 2 was determined by measuring the inhibition of [3H]bremazocine binding to guinea pig cerebellar membranes
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1452.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(CC1CC1)CC1CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XMFJUPAXGQSFIW-FOMVZIENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 2 was determined by measuring the inhibition of [3H]bremazocine binding to guinea pig cerebellar membranes
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1470.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OHPCANLMUJRLSF-GOWLZWIFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand in guinea pig cerebellar membrane in presence of 120 mM NaCl + 50 uM Gpp(NH)p
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1542.9
Compound (SMILES): NC1=NC(c2ccccc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: XWGKYMBFBXACSF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 299.76, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): NCCCC1CCCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)SCCN(Cc3cccc4ccccc34)C(=O)C12
InChIKey: DPGNBBMMTWINDM-NDORLILTSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory concentration required for somatostatin 5 receptor in radioligand binding assay ([125I]-Tyr11-SRIF)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 554.76, ALogP 5.35, HBA 4, HBD 2, PSA 82.43, QED 0.32
Compound (SMILES): CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BTYYWOYVBXILOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase (unknown origin) using [33P]-ATP after 20 to 30 mins by radiometric assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 381.23, ALogP 4.1, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-QCNOEVLYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human matrix metalloprotease-9
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: DSYBQTPGBPZMKO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 1220-1590
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XMCVJFCDPDUAPT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 receptor; range 2.9-6.0
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): NC1=NC(c2ccccc2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: VNPFRENABXECQF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 2436 nM (pChEMBL 5.610000133514404)
Descriptors: MW 299.77, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): C/C(=C\c1ncc(C(=O)O)s1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: NXPNPFPVJPLLLG-JLHYYAGUSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity for retinoic acid receptor RXR beta in transcriptional activation assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 355.5, ALogP 5.75, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: HMBSMLATJKWAHH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 414.55, ALogP 5.02, HBA 4, HBD 1, PSA 35.94, QED 0.61
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
InChIKey: MDMWHKZANMNXTF-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 347.41, ALogP 4.24, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: MKKPRLAUMQVIGT-QNKLTTAESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand in guinea pig cerebellar membrane in presence of 120 mM NaCl + 50 uM Gpp(NH)p
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1402.72
Compound (SMILES): CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: WHWDLTBBQLJYCJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 2427 nM (pChEMBL 5.619999885559082)
Descriptors: MW 237.69, ALogP 1.14, HBA 5, HBD 2, PSA 80, QED 0.77
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)SCCN(Cc2cccc3ccccc23)C1=O
InChIKey: SXFAVCVNXOMZST-VSGBNLITSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory concentration required for somatostatin 5 receptor in radioligand binding assay ([125I]-Tyr11-SRIF)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 514.7, ALogP 4.62, HBA 4, HBD 3, PSA 91.22, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCC1CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CFPWTFGNSPUUJD-RWKXLGHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand in guinea pig cerebellar membrane in presence of 120 mM NaCl + 50 uM Gpp(NH)p
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1416.74
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: PUPCCTCXOWBBTI-JHLTVMAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 2 was determined by measuring the inhibition of [3H]bremazocine binding to guinea pig cerebellar membranes
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1442.78
Compound (SMILES): Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1
InChIKey: YOELZIQOLWZLQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 297.36, ALogP 3.86, HBA 4, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-QFIUEGLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the inhibition of [3H]bremazocine binding to Opioid receptor kappa 1 in guinea pig cerebellum membrane homogenates.
Measurement: Ki = 0.128 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1362.65
Compound (SMILES): C/C(=C\c1cc(C(=O)O)cs1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: ZEDKEKWGCXBKCJ-NTEUORMPSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity for retinoic acid receptor RXR beta in transcriptional activation assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 368.54, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)s1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: DDMSNOUDIPYYBN-WYMLVPIESA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity for retinoic acid receptor RXR beta in transcriptional activation assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 354.52, ALogP 6.36, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.5, ALogP 2.35, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: QDWJJTJNXAKQKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C#CCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: WIXVSIWFYYDDMJ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 224.31, ALogP 2.37, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): NC1CCN(c2cccc(Cl)n2)CC1
InChIKey: WPVVMKYQOMJPIN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 211.7, ALogP 1.66, HBA 3, HBD 1, PSA 42.15, QED 0.72
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
InChIKey: QTGIAADRBBLJGA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.38, ALogP 2.17, HBA 5, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccc(O)cc3)[C@H](O)[C@@]2(C)O1
InChIKey: RLAXBRLFWGMJNW-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Displacement of [125I]6-IHPP-Fsk from adenylate cyclase of bovine brain membrane
Measurement: Kd = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 531.65, ALogP 2.63, HBA 8, HBD 5, PSA 145.55, QED 0.36
Compound (SMILES): COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChIKey: BBFQZRXNYIEMAW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.28, ALogP 3.34, HBA 6, HBD 1, PSA 108.13, QED 0.44
Compound (SMILES): NC(=O)OCC(COC(N)=O)c1ccccc1
InChIKey: WKGXYQFOCVYPAC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.24, ALogP 0.96, HBA 4, HBD 2, PSA 104.64, QED 0.8
Compound (SMILES): CCN1C(=O)NC(c2ccccc2)C1=O
InChIKey: SZQIFWWUIBRPBZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.23, ALogP 1.3, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: FEXQCCZGFPBLFT-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Displacement of [125I]6-IHPP-Fsk from adenylate cyclase of bovine brain membrane
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 496.6, ALogP 1.21, HBA 9, HBD 4, PSA 157.41, QED 0.32
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OCC(F)(F)F)c2)C1
InChIKey: RMFLBNXQMNGIHR-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 301.35, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OC)c2)C1
InChIKey: IOENUXNLWXMOQG-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: OPZKYIOCNPKDBN-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 214.31, ALogP 2.76, HBA 2, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccc(O)cc3)[C@@]2(C)O1
InChIKey: TXYRCYTZTKAKKO-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 531.65, ALogP 2.63, HBA 8, HBD 5, PSA 145.55, QED 0.36
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): CN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: WTTCSLJBJDWDOC-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.28, ALogP 2.37, HBA 2, HBD 0, PSA 27.03, QED 0.7
Compound (SMILES): N#Cc1cccc([C@@H]2CCCNC2)c1
InChIKey: RDRGDNFLGKTNOF-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 186.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.82, QED 0.73
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C(C)=O)c2)C1
InChIKey: BBRKEERFZOYHTK-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 245.37, ALogP 3.48, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C(=O)OC)c2)C1
InChIKey: ZWNHEPFDYRKYSD-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 261.36, ALogP 3.06, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(C)(=O)=O)c2)C1
InChIKey: AHSLTJCTFBJCMT-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 297.42, ALogP 2.61, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): COc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1
InChIKey: POFIKJKJPDPHTI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.38, ALogP 4.04, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CN1CCN(c2nc3ccccc3n3cccc23)CC1
InChIKey: JNWFHCVDXXIENW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of radiolabeled [3H]mesulergine ligand binding to 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 266.35, ALogP 2.24, HBA 4, HBD 0, PSA 23.78, QED 0.67
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
InChIKey: KEECCEWTUVWFCV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.37, ALogP 1.72, HBA 3, HBD 2, PSA 61.44, QED 0.8