lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1
InChIKey: ROEUGCIRTOWMDJ-JXMROGBWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 320.44, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1cc(CC(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1
InChIKey: SSTLYRBIKZIHDI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 412.49, ALogP 2.76, HBA 6, HBD 1, PSA 69.26, QED 0.75
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3cccs3)CCCCC2)CC1
InChIKey: XQPGJXQZZJHBDT-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 580.63, ALogP 4.07, HBA 6, HBD 3, PSA 90.7, QED 0.37
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCC3=CC=CCN3)CCCCC2)CC1
InChIKey: LYMBJWACXHASSV-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 577.6, ALogP 2.85, HBA 6, HBD 4, PSA 102.73, QED 0.32
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)c3ccccc3)CCCCC2)CC1
InChIKey: RWUZHUJWLDWFTL-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 588.58, ALogP 3.65, HBA 5, HBD 3, PSA 107.77, QED 0.39
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3)CCCCC2)CC1
InChIKey: MNMADXAXFOTAKU-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 606.57, ALogP 3.79, HBA 5, HBD 3, PSA 107.77, QED 0.38
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(C/C=C/c3ccccc3)CC2)c1
InChIKey: XYBMWWPPGGZQQF-RMKNXTFCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.49, ALogP 3.61, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): O=C(NC1CCN(C/C=C/c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: WEAKPTBHAGSKSO-VMPITWQZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.88, ALogP 4.25, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(c1cccs1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21
InChIKey: CHQVSVSTFPJQBX-GOSISDBHSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Compound was tested for inhibition of tubulin polymerisation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.55, ALogP 3.41, HBA 5, HBD 1, PSA 86.79, QED 0.66
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
InChIKey: JAMULYFATHSZJM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 413.5, ALogP 5.66, HBA 5, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIKey: DIZZCQNEYVDBTK-YUELXQCFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.39, ALogP 3.11, HBA 5, HBD 0, PSA 93.95, QED 0.63
Compound (SMILES): CN(C)CCn1cc(Cc2ccccc2)c2ccccc21
InChIKey: OYHBRXFQPGMFDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against h5-HT6 receptor transiently expressed in HEK293 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 278.4, ALogP 3.79, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C#N)cc4)s3)C2)C1
InChIKey: CILHEDDGPZVBOR-UXHICEINSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.6, ALogP 3.19, HBA 5, HBD 0, PSA 70.89, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@H]1CCC=C1C(=O)CCCc1ccccc1
InChIKey: CQOGRJBEZFMVTP-HKUYNNGSSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibitory activity against prolyl oligopeptidase of porcine brain homogenate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.43, ALogP 3.43, HBA 3, HBD 0, PSA 61.17, QED 0.8
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCCCNc2ncc(C(=O)c3ccccc3C)s2)c1
InChIKey: YLEQEZRAROTJCG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against mouse NPY5 receptor at 1 um
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 475.59, ALogP 3.48, HBA 8, HBD 2, PSA 106.62, QED 0.32
Compound (SMILES): CC(C)C(NC(=O)[C@H](Cc1ccccc1)C[C@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
InChIKey: HVYMUGCBVZIYRG-FLDHPHKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 511.66, ALogP 3.36, HBA 5, HBD 4, PSA 130.75, QED 0.35
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC(C(N)=O)C(C)C
InChIKey: KHDJJHQOPWRTEH-VHZOPTPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 616.76, ALogP 3.26, HBA 6, HBD 5, PSA 159.85, QED 0.17
Compound (SMILES): COC(=O)C(NC(=O)C(NC(=O)CC[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: UXNIFTCWMPGHCU-KPNLZTBISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 640.78, ALogP 2.62, HBA 8, HBD 5, PSA 172.16, QED 0.16
Compound (SMILES): COC(=O)C(NC(=O)C(NC(=O)[C@H](C)C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: OXOWOCPFNWAZKE-QUWILOPLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 654.81, ALogP 2.87, HBA 8, HBD 5, PSA 172.16, QED 0.16
Compound (SMILES): CCC[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(C(=O)OC)C(C)C)C(C)C
InChIKey: IFOCKTRSJOLRSQ-YXIGOYDGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 682.86, ALogP 3.65, HBA 8, HBD 5, PSA 172.16, QED 0.14
Compound (SMILES): CNC(=O)COC(=O)[C@H](CC(N)=O)/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZDUQAOBGFYJNTD-JTQLQIEISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 417.47, ALogP -1.44, HBA 7, HBD 5, PSA 183.04, QED 0.15
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C#N)cc1Cl
InChIKey: JCZLNUQEOOKMKV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 397.91, ALogP 4.63, HBA 5, HBD 1, PSA 72.26, QED 0.77
Compound (SMILES): Cc1ccc(CCCNC(=O)Cc2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: GLMVITGGTHLLRS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 392.5, ALogP 3.11, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCCOc1c(C)cccc1C
InChIKey: NBXFWLWVGYIBOG-GZTJUZNOSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 518.52, ALogP 5.19, HBA 8, HBD 1, PSA 106.36, QED 0.24
Compound (SMILES): O=C1[C@H]2[C@H]3CC[C@H](C3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: UFRUVBUFURRQGP-LYOVBCGYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 337.34, ALogP 3.07, HBA 4, HBD 0, PSA 83.76, QED 0.48
Compound (SMILES): Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C(=O)O)cc1
InChIKey: ZUUDQJNRQBHZTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 471.55, ALogP 6.04, HBA 5, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): CN1CCC[C@@H]1Cn1cc(Cc2ccccc2)c2ccccc21.O=C(O)C(=O)O
InChIKey: STIGRNOVZGJGCF-FSRHSHDFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against h5-HT6 receptor transiently expressed in HEK293 cells
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 304.44, ALogP 4.33, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): CN1CC[C@@H](N(C)C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)s3)C2)C1
InChIKey: XNCXMOJZOJYPBA-RTBURBONSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.58, ALogP 4.34, HBA 4, HBD 0, PSA 47.1, QED 0.64
Compound (SMILES): O=C(Cc1csc(NC(=O)Cc2cccc(C(F)(F)F)c2)n1)NO
InChIKey: IUDFGQJZSXWXMS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 359.33, ALogP 2.39, HBA 5, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c(CC(C)(C)C)noc12
InChIKey: WTYIFJAMRFPRCM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human metabotropic glutamate receptor 2 incubated at 30 degree C for 1 hr
Measurement: EC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.58, ALogP 5.79, HBA 7, HBD 1, PSA 98.95, QED 0.28
Compound (SMILES): CC(C)(C)Cn1ccc2cc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)ccc21
InChIKey: WKGQYKYGORJILM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human metabotropic glutamate receptor 2 incubated at 30 degree C for 1 hr
Measurement: EC50 = 3591 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.53, ALogP 5.11, HBA 6, HBD 1, PSA 77.85, QED 0.38
Compound (SMILES): O=C(Cc1csc(NC(=O)COc2ccccc2)n1)NO
InChIKey: OVDOHARFNPGAHY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 307.33, ALogP 1.21, HBA 6, HBD 3, PSA 100.55, QED 0.55
Compound (SMILES): O=C(Cc1csc(NC(=O)COc2ccc(Cl)cc2)n1)NO
InChIKey: NHDLNJQBMYZJTO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.78, ALogP 1.86, HBA 6, HBD 3, PSA 100.55, QED 0.55
Compound (SMILES): COc1cc(C(=O)c2c(N)sc3c2CCCC3)cc(OC)c1OC
InChIKey: UFCXZXHZPWSXTE-UHFFFAOYSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Concentration required to inhibit tubulin polymerization at 10 uM
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 347.44, ALogP 3.47, HBA 6, HBD 1, PSA 70.78, QED 0.84
Compound (SMILES): COc1cccc(S(=O)(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: SJJDPXUGSCQLAE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 404.49, ALogP 2.37, HBA 6, HBD 1, PSA 77.1, QED 0.8
Compound (SMILES): COc1cc(C(=O)N(C)C2CCN(Cc3ccc4c(c3)OCO4)C2)cc(OC)c1C
InChIKey: HZZAYABBULKTGI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 412.49, ALogP 3.09, HBA 6, HBD 0, PSA 60.47, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)N21
InChIKey: FOMUTDWPOSXQRQ-KKUMJFAQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 368.39, ALogP 2.09, HBA 5, HBD 0, PSA 93.95, QED 0.71
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2cccc(Cl)c2)c2ccccc21
InChIKey: IVDPZBGEPKPWGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 353.89, ALogP 6.22, HBA 2, HBD 0, PSA 22, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccccc2Br)c2ccccc21
InChIKey: CGQRVOHECAULLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 384.32, ALogP 6.02, HBA 2, HBD 0, PSA 22, QED 0.36
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=S)c1ccccc1
InChIKey: MUASSOXJDXNHOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 1894 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.42, ALogP 4.19, HBA 5, HBD 1, PSA 60.39, QED 0.42
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(-c3ccccc3)nn2n1
InChIKey: YYNPIMSTDPEJPS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.44, ALogP 5.92, HBA 6, HBD 1, PSA 68, QED 0.37
Compound (SMILES): CCC(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: YRGZDNHXSLVEOX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 344.42, ALogP 4.44, HBA 6, HBD 1, PSA 68, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1
InChIKey: YAHUFCAARVRTSU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 433.56, ALogP 3.37, HBA 4, HBD 3, PSA 94.46, QED 0.47
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: XDVASTBBJDCVRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.53, ALogP 3.96, HBA 5, HBD 1, PSA 64.52, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1
InChIKey: LDICKFZOGWEUTB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 534.85, ALogP 7.29, HBA 6, HBD 1, PSA 68, QED 0.25
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1c(F)cccc1F
InChIKey: CDPMBNCYGOAWNG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 413.33, ALogP 3.93, HBA 5, HBD 1, PSA 77.46, QED 0.41
Compound (SMILES): O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: XWAGQFOILGMJLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 377.49, ALogP 4.01, HBA 3, HBD 2, PSA 59.57, QED 0.61
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCC(c4ccccc4)CC3)c2c1
InChIKey: RBDWWKPSSYIBCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 375.52, ALogP 4.47, HBA 2, HBD 2, PSA 62.12, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: ZNTCURDIWRJLBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 344.42, ALogP 4.23, HBA 6, HBD 1, PSA 68, QED 0.6
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4ccc(C#N)cc4)n3)cnn2n1
InChIKey: NDGOAYJLMNXBRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.35, ALogP 2.81, HBA 8, HBD 1, PSA 101.02, QED 0.61
Compound (SMILES): N#Cc1ccc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)cc1
InChIKey: MUXCNTSVWVAFRC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.48, ALogP 4.32, HBA 3, HBD 1, PSA 46.06, QED 0.65
Compound (SMILES): CCOCCOCCOc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)c1C#N
InChIKey: KAWWVHKWESRAHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 515.66, ALogP 4.49, HBA 7, HBD 1, PSA 97.54, QED 0.32
Compound (SMILES): CNc1nc(-n2cc(-c3cccnc3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AERVIDMZGBOLAP-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 424.42, ALogP -0.27, HBA 12, HBD 4, PSA 156.26, QED 0.34
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
InChIKey: LFAGGDAZZKUVKO-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Effective concentration for agonistic activity towards metabotropic glutamate receptor 6 of rat expressed in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4ccc([N+](=O)[O-])cc4)n3)cnn2n1
InChIKey: RBHCYWNSENRQLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.34, ALogP 2.85, HBA 9, HBD 1, PSA 120.37, QED 0.42
Compound (SMILES): Fc1cc(F)cc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)c1
InChIKey: XCJVRZAQFJYFSZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.39, ALogP 4.88, HBA 6, HBD 1, PSA 68, QED 0.47
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4cc(OC)c(OC)c(OC)c4)CC3)c2c1
InChIKey: CGBJTVRUDYBOKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 453.58, ALogP 4.35, HBA 6, HBD 1, PSA 59.19, QED 0.46
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OCC(=O)O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: VYJUQLZGTWSUBI-PHWTYJQASA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibitory concentration against rat DNA polymerase beta incubated with 0.05 units
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 470.74, ALogP 7.91, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1
InChIKey: UUNVLVIBWMJAMY-REWPJTCUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Mu opioid receptor of rat brain
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 412.49, ALogP 3.46, HBA 4, HBD 3, PSA 95.24, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OC5CCCC5)cc34)CC2)cc1
InChIKey: GOHAIWYNEPLTLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 447.62, ALogP 5.64, HBA 4, HBD 1, PSA 40.73, QED 0.43
Compound (SMILES): FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)c1
InChIKey: SKDKJZGYHPUDLM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 534.85, ALogP 7.29, HBA 6, HBD 1, PSA 68, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3ccc(C(F)(F)F)cc3)nn2n1
InChIKey: SYZWMFMFXHAARO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.44, ALogP 5.92, HBA 6, HBD 1, PSA 68, QED 0.37
Compound (SMILES): Fc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: OHRNLIWSDINQNJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 409.51, ALogP 4.22, HBA 4, HBD 1, PSA 40.73, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)cc4)CC3)c2c1
InChIKey: CSGIPYRFITVHEP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 374.49, ALogP 3.89, HBA 4, HBD 2, PSA 66.29, QED 0.64
Compound (SMILES): COc1ccc(-c2cnn(-c3nc(NCc4cccc(I)c4)c4ncn(C5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: LHHKPNOHZCRPQI-CUVLRLMBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 655.45, ALogP 2.52, HBA 12, HBD 4, PSA 152.6, QED 0.18
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCC(=O)N(C)C)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: IZAYFWKVBBNBFP-JPYJTQIMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 556.71, ALogP 3.75, HBA 7, HBD 4, PSA 123.76, QED 0.21
Compound (SMILES): CCCCCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: FPFITAPEARIFHY-NBSQGIEASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR-dimerization in CHO-K1 cells expressing human androgen receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 384.6, ALogP 6.53, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): COc1cc(OC)c(-c2noc(C)c2-c2ccc(S(N)(=O)=O)cc2)c(OC)c1Cl
InChIKey: OKVSZPCDCYQPHN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.89, ALogP 3.64, HBA 7, HBD 1, PSA 113.88, QED 0.62
Compound (SMILES): Oc1ccc2c(-c3cc(Br)c(O)cc3O)noc2c1
InChIKey: LZACPHWPRDKUPK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.11, ALogP 3.37, HBA 5, HBD 3, PSA 86.72, QED 0.64
Compound (SMILES): Oc1ccc2c(-c3cc(Cl)c(O)cc3O)noc2c1
InChIKey: WVZXXBYXJNDMGS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 277.66, ALogP 3.27, HBA 5, HBD 3, PSA 86.72, QED 0.64
Compound (SMILES): Cc1[nH]c([C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
InChIKey: WTLPGZMNWBXIHT-PMACEKPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Mu opioid receptor of rat brain
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.49, ALogP 3.32, HBA 4, HBD 3, PSA 95.24, QED 0.62
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3Cl)cn2c1C(=O)c1c(F)cccc1F
InChIKey: GLZATFDWZHAPRP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 429.79, ALogP 4.45, HBA 5, HBD 1, PSA 77.46, QED 0.49
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CC(C(N)=O)O5)CC3)c2c1
InChIKey: URVHPPHCKCBHLS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 443.55, ALogP 2.97, HBA 5, HBD 2, PSA 98.38, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C#N)cc5c4)CC3)c2c1
InChIKey: GMSXHDFLWANNPI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 423.52, ALogP 4.8, HBA 5, HBD 1, PSA 82.99, QED 0.45
Compound (SMILES): CNc1nc(-n2cc(C(=O)NCc3ccc(Cl)cc3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NVYOVCWFMVMAKW-BROWDQIMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 514.93, ALogP 0.25, HBA 12, HBD 5, PSA 172.47, QED 0.23
Compound (SMILES): Oc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: FEQLPEIKSCUTRT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.31, ALogP 3.65, HBA 7, HBD 2, PSA 88.23, QED 0.57
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(C)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: ZANNOGKZSUYAAD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.36, ALogP 4.27, HBA 7, HBD 1, PSA 77.23, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCO5)CC3)c2c1
InChIKey: QIXJCHBQCPESEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 400.53, ALogP 4.12, HBA 4, HBD 1, PSA 55.29, QED 0.63
Compound (SMILES): CCCCCCCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: QPIUHLBKRNGNER-UYNVQHERSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR-dimerization in CHO-K1 cells expressing human androgen receptor
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 412.66, ALogP 7.31, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccccc1
InChIKey: ZXIRUKJWLADSJS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 235.29, ALogP 4.32, HBA 2, HBD 0, PSA 26.03, QED 0.66
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1ccccc1
InChIKey: MEWPEMCLAQRYBC-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Mu opioid receptor of rat brain
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.55, ALogP 2.57, HBA 4, HBD 3, PSA 95.66, QED 0.52
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)[C@@H](N)CC)n1
InChIKey: AMQJNDVOPACRBM-HOCLYGCPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Mu opioid receptor of rat brain
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 312.42, ALogP 2.73, HBA 3, HBD 2, PSA 75.01, QED 0.89
Compound (SMILES): O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChIKey: SCEVFJUWLLRELN-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 348.41, ALogP 2.03, HBA 5, HBD 4, PSA 89.91, QED 0.68
Compound (SMILES): Cc1cc(O)ccc1-c1noc2cc(O)ccc12
InChIKey: YDXZMUYZJVNAOG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 241.25, ALogP 3.21, HBA 4, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): CCCc1cc(O)ccc1-c1noc2cc(O)ccc12
InChIKey: AYOBFLPNDIGWDB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 269.3, ALogP 3.86, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Cc1cc(C)c(S(N)(=O)=O)c(C)c1-c1noc(C)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FCOHFFXUGBMETP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.53, ALogP 2.54, HBA 6, HBD 2, PSA 146.35, QED 0.64
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3cc(C(N)=O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIKey: LPBADDHUZIZZHC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human Potassium channel HERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.59, ALogP 4.04, HBA 7, HBD 2, PSA 128.34, QED 0.42
Compound (SMILES): CCCc1cc(-c2noc3cc(O)ccc23)c(CCC)cc1O
InChIKey: DCCRIEGRCJIZOG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 311.38, ALogP 4.81, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cc(F)c(C#N)c(F)c4)CC3)c2c1
InChIKey: YYTDBPXQJHNOKZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 419.48, ALogP 4.33, HBA 4, HBD 1, PSA 69.85, QED 0.6
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5sc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: MVZZXNPQYQCSTB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 457.6, ALogP 4.5, HBA 5, HBD 2, PSA 89.15, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OC(C)=O)cc34)CC2)cc1
InChIKey: SPDSMYRGVAEZCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 421.54, ALogP 4.25, HBA 5, HBD 1, PSA 57.8, QED 0.33
Compound (SMILES): COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: PEMHCZSZBZRPLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.44, ALogP 4.61, HBA 7, HBD 1, PSA 77.23, QED 0.47
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=S)c1c(F)cccc1F
InChIKey: HARCNHPDYDKMHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.4, ALogP 4.47, HBA 5, HBD 1, PSA 60.39, QED 0.3
Compound (SMILES): Nc1nc2ccc(/C(=C/c3nn[nH]n3)c3c(F)cccc3F)cn2c1C(=O)c1c(F)cccc1F
InChIKey: SWIJDJBVBQCVKN-XFXZXTDPSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 1703 nM (pChEMBL 5.769999980926514)
Descriptors: MW 479.4, ALogP 3.81, HBA 7, HBD 2, PSA 114.85, QED 0.29
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1
InChIKey: ZOTMPHLOFULIPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Effective dose against 5-hydroxytryptamine 1A receptor
Measurement: ED50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 432.57, ALogP 3.74, HBA 4, HBD 2, PSA 74.59, QED 0.56
Compound (SMILES): O=Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: QJAPFMHRCXYIEW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.53, ALogP 3.9, HBA 5, HBD 1, PSA 57.8, QED 0.47
Compound (SMILES): Oc1ccc(-c2noc3ccccc23)c(O)c1
InChIKey: JTGLWGSJTQMWBD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCNC1=O
InChIKey: WVDGLBQQBAIIHB-QZTJIDSGSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by AAP assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 397.56, ALogP 3.01, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): Oc1ccc2c(-c3ccc(O)c(Cl)c3)noc2c1
InChIKey: XICYWCSTOINCBZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 261.66, ALogP 3.56, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): N#Cc1cc(O)ccc1-c1noc2cc(O)ccc12
InChIKey: UYWKBSCMVNKPTK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 252.23, ALogP 2.78, HBA 5, HBD 2, PSA 90.28, QED 0.69
Compound (SMILES): CC(C)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: GSSWFUNMAVJYOH-JPYJTQIMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-2 adrenergic receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 513.69, ALogP 5.07, HBA 6, HBD 4, PSA 103.45, QED 0.22
Compound (SMILES): FC(F)(F)c1cc(Nc2nccc(-c3cnn4ncccc34)n2)ccc1Cl
InChIKey: FGECJLIFPRCLCB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 390.76, ALogP 4.6, HBA 6, HBD 1, PSA 68, QED 0.55
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1ccccc1
InChIKey: WUGJIPFLBOATGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 5053 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.35, ALogP 3.66, HBA 5, HBD 1, PSA 77.46, QED 0.55
Compound (SMILES): COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC)cc4)CC3)c2c1
InChIKey: LIPBRTUWGKEQNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 421.54, ALogP 4.11, HBA 5, HBD 1, PSA 57.8, QED 0.44
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: ZGRIICNJMQCNJE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 407.51, ALogP 3.79, HBA 5, HBD 2, PSA 60.96, QED 0.61
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3ccc(F)cc3)nn2n1
InChIKey: QKEWQKWUSAUMEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.43, ALogP 5.04, HBA 6, HBD 1, PSA 68, QED 0.46
Compound (SMILES): c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: LIYXXFOSHNQSRD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 288.31, ALogP 2.93, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIKey: FAKUMASWBXILCF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 376.48, ALogP 4.32, HBA 3, HBD 1, PSA 46.06, QED 0.65
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C#N)c(C#N)c4)CC3)c2c1
InChIKey: VYTXYADVWWRQGH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.51, ALogP 3.93, HBA 5, HBD 1, PSA 93.64, QED 0.62
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OCC(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: VHSCWUOENVSGKM-QCGFFWLZSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition constant against DNA polymerase alpha competitively on DNA template
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 444.7, ALogP 7.5, HBA 2, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)C3CC[C@@]21C
InChIKey: UWFYSQMTEOIJJG-JMDRYLRSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR-dimerization in CHO-K1 cells expressing human androgen receptor
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCCCCNC1=O
InChIKey: RANUWAUPDVMUKD-NHCUHLMSSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by AAP assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.64, ALogP 4.18, HBA 4, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): CC(C)S(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: YSWZMAWNVCMFHO-JPYJTQIMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 577.75, ALogP 4.4, HBA 8, HBD 4, PSA 137.59, QED 0.18
Compound (SMILES): CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O
InChIKey: GXQYQFOZGUYSTC-HZPDHXFCSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by AAP assay
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 369.51, ALogP 2.23, HBA 4, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(OC)c1
InChIKey: XSJMSGALWUODPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: PHJRPJMEZGTTKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.33, ALogP 4.98, HBA 7, HBD 1, PSA 77.23, QED 0.44
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: SGEGOXDYSFKCPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42