lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)Sc1nc(C)nc(Nc3ccc4ccccc4c3)c1NC2
InChIKey: BCGFTRRISHWOOB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 430.53, ALogP 5.78, HBA 7, HBD 2, PSA 68.3, QED 0.4
Compound (SMILES): CCC1(O)CC2c3cc(OC)c(OC)cc3CCN2CC1CC(C)C
InChIKey: TUNMGCULOKMBNJ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 347.5, ALogP 3.81, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3[nH]2)cc1)c1ccccc1
InChIKey: WXYBOTTVAAHCJT-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 466.93, ALogP 6.39, HBA 3, HBD 3, PSA 86.88, QED 0.28
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3[nH]2)cc1)c1ccccc1F
InChIKey: PGEMDJKAVJEXMB-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 484.92, ALogP 6.53, HBA 3, HBD 3, PSA 86.88, QED 0.26
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: RZJWWQSGWHXWAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.59, ALogP 6.11, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCN
InChIKey: QVOGBBWMRBXMPM-QFIPXVFZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -60 mV by two electrode voltage clamp method
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): Cc1ccc(Cl)c(N(CC#N)c2cc(Nc3ccc(OC[C@@H](O)CN(C)C)cc3)ncn2)c1
InChIKey: FIRZNFNHYVXQPP-IBGZPJMESA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 466.97, ALogP 4.15, HBA 8, HBD 2, PSA 97.54, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: JKCHNCUBXBYAJL-QHCPKHFHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 573.49, ALogP 5.46, HBA 4, HBD 2, PSA 78.67, QED 0.42
Compound (SMILES): CC(=O)N1CCC(N(C)[C@@H]2CCN(C(=O)N3CC[C@H](N(C)C(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C3)C2)CC1
InChIKey: QZEKUSOILSDJRT-WDYNHAJCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 599.7, ALogP 4.66, HBA 4, HBD 0, PSA 67.41, QED 0.5
Compound (SMILES): CN(CCCC1CCCCC1)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: YZQZQKIYXFIBBS-JSOSNVBQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 598.75, ALogP 7.01, HBA 3, HBD 0, PSA 47.1, QED 0.33
Compound (SMILES): CN(CCC(C)(C)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: HBXQWXWOURVHKD-ZWXJPIIXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 655.21, ALogP 7.67, HBA 3, HBD 0, PSA 47.1, QED 0.25
Compound (SMILES): CCN(CCC(C)(C)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: LLHJBFFDBZCULR-JHOUSYSJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 669.23, ALogP 8.06, HBA 3, HBD 0, PSA 47.1, QED 0.23
Compound (SMILES): CC(=O)N(CCC(C)(C)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: RBEHDVPXNSTDRW-JHOUSYSJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 683.22, ALogP 7.58, HBA 3, HBD 0, PSA 64.17, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@H](NCCCc5ccccc5)C4)C3)cc2)cc1
InChIKey: JHNWXXNPDPQMFQ-ACHIHNKUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 567.73, ALogP 4.88, HBA 4, HBD 2, PSA 84.99, QED 0.36
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@H](NCCCc5ccccc5)C4)C3)cc2)cc1
InChIKey: OCHNJVRWOJFXHV-CONSDPRKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 568.72, ALogP 4.7, HBA 5, HBD 1, PSA 82.19, QED 0.3
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: QRCYXSRRAQHRGX-VMPREFPWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 594.68, ALogP 5.82, HBA 4, HBD 1, PSA 65.12, QED 0.32
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)C(F)(F)F)c3ccccc32)CC1
InChIKey: UISZGTKWUGURNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 437.85, ALogP 3.71, HBA 5, HBD 1, PSA 51.18, QED 0.74
Compound (SMILES): CSc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@H](NCCCc5ccccc5)C4)C3)cc2)cc1
InChIKey: JMWRJVZSBUSJJK-KYJUHHDHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 556.78, ALogP 5.64, HBA 4, HBD 1, PSA 55.89, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc2nc(O)c(-c3ccccc3)c(O)c2c1
InChIKey: FHJYCGCXAYLWFD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 282.25, ALogP 3.22, HBA 5, HBD 2, PSA 96.49, QED 0.56
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCN
InChIKey: XCAYLCMRVNKMHD-SFHVURJKSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -60 mV by two electrode voltage clamp method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.52, ALogP 1.05, HBA 5, HBD 5, PSA 116.48, QED 0.31
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCN
InChIKey: WTRXMUJOLMLHKE-IBGZPJMESA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -60 mV by two electrode voltage clamp method
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.54, ALogP 1.44, HBA 5, HBD 5, PSA 116.48, QED 0.29
Compound (SMILES): CCC[C@@H]1C[C@@H]2C[C@]13Cc1cc(O)ccc1C3=C(C)C2=O
InChIKey: KYOFSMKRNGJKGT-PJIJBLCYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 282.38, ALogP 4.12, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: RCKQSOSJWIPOPL-KYJUHHDHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.68, ALogP 5.94, HBA 3, HBD 1, PSA 55.89, QED 0.34
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCc3ccccc3)C2)C1
InChIKey: KCGLVUGMAHUWQK-WDYNHAJCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 564.65, ALogP 5.55, HBA 3, HBD 1, PSA 55.89, QED 0.41
Compound (SMILES): N[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: TZYWVNRQPJYYMS-SQNIBIBYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 403.37, ALogP 5.51, HBA 2, HBD 1, PSA 35.25, QED 0.68
Compound (SMILES): NC(=O)CN[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: FIYPEZLIXJZQOT-HBFSDRIKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 460.42, ALogP 4.63, HBA 3, HBD 2, PSA 64.35, QED 0.59
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JXNGDSIPMBNTNL-HJOGWXRNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of recombinant human ACE N-domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 494.59, ALogP 2.45, HBA 5, HBD 6, PSA 157.54, QED 0.18
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCN
InChIKey: PGYCCCLEQZODDY-FQEVSTJZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -100 mV by two electrode voltage clamp method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.57, ALogP 1.83, HBA 5, HBD 5, PSA 116.48, QED 0.27
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCN
InChIKey: KGUXYTCVBMZYPA-NRFANRHFSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -60 mV by two electrode voltage clamp method
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 420.6, ALogP 2.22, HBA 5, HBD 5, PSA 116.48, QED 0.25
Compound (SMILES): c1ccc2/c(=N/CCCCCCC/N=c3\c4ccccc4nc4n3CCCC4)n3c(nc2c1)CCCC3
InChIKey: GIMUKLKOMKVEDQ-QTDLIUEZSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 8.531 nM (pChEMBL 8.069999694824219)
Descriptors: MW 494.69, ALogP 5.51, HBA 6, HBD 0, PSA 60.36, QED 0.3
Compound (SMILES): CC1=C2c3ccc(O)cc3C[C@@]23CCC[C@H](C3)C1=O
InChIKey: BYZYXFWTJXNQDV-DIFFPNOSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 254.33, ALogP 3.48, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CC[C@@H]1CC[C@@H]2C[C@]13Cc1cc(O)ccc1C3=C(C)C2=O
InChIKey: CAOZZLPOGSSZNL-TVZGQMOCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 282.38, ALogP 4.12, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CCCCC(=O)c1ccc(O)cc1
InChIKey: ZKCJJGOOPOIZTE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 178.23, ALogP 2.77, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1ccc(CN[C@@H]2CCN(C(=O)N3CC[C@H](N(C)C(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C3)C2)o1
InChIKey: HANLAPNDBNRKKI-FTJBHMTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 554.61, ALogP 5.4, HBA 4, HBD 1, PSA 69.03, QED 0.44
Compound (SMILES): O=C1OCC(c2ccc(-c3nn[nH]n3)cc2)=C1c1ccccc1
InChIKey: YIBBBUDMCSMNAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 304.31, ALogP 2.33, HBA 5, HBD 1, PSA 80.76, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(-c3nn[nH]n3)cc2)cc1
InChIKey: VQNSFIPZNLIAGC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 370.34, ALogP 4.05, HBA 5, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)c1
InChIKey: HPOUQSRZENVPHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 459.98, ALogP 4.77, HBA 5, HBD 1, PSA 51.18, QED 0.6
Compound (SMILES): COc1cccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)c1
InChIKey: RYOFZZILNKTXCE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 475.98, ALogP 4.47, HBA 6, HBD 1, PSA 60.41, QED 0.61
Compound (SMILES): CC1=C2c3ccc4[nH]nnc4c3CC2(Cc2ccc(F)cc2)CCC1=O
InChIKey: NYZIRGGMYKKDJX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.39, ALogP 4.02, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CC1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O
InChIKey: ADTLCXAJDYLQPZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 304.39, ALogP 4.31, HBA 2, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): CC[C@H]1CC[C@@H]2C[C@]13Cc1cc(O)ccc1C3=C(C)C2=O
InChIKey: CAOZZLPOGSSZNL-UHYGZKCKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 282.38, ALogP 4.12, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCc3ccccn3)C2)C1
InChIKey: YHTOYRUGAYOESS-SXOMAYOGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 551.61, ALogP 4.9, HBA 4, HBD 1, PSA 68.78, QED 0.47
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C#N)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: XMFDSFJROGOWDC-CONSDPRKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 535.69, ALogP 4.79, HBA 4, HBD 1, PSA 79.68, QED 0.42
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(F)c3)c3ccccc32)CC1
InChIKey: VKFAOBDNOUTZCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 463.94, ALogP 4.6, HBA 5, HBD 1, PSA 51.18, QED 0.6
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(Cl)c3)c3ccccc32)CC1
InChIKey: CVACHCAWLODKMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 480.4, ALogP 5.12, HBA 5, HBD 1, PSA 51.18, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCS)cc1
InChIKey: QGPJKQACZFKJBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 260.34, ALogP 0.59, HBA 4, HBD 3, PSA 89.26, QED 0.69
Compound (SMILES): CC1=C2c3ccc(O)cc3CC2(Cc2ccc(Cl)cc2)CCC1=O
InChIKey: VXUQQBKYGQBLBA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 338.83, ALogP 4.97, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): O=C1CCC2(Cc3ccccc3)Cc3c(ccc4[nH]ncc34)C2=C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: QVVZKGBRCGNLJU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 517.67, ALogP 6.49, HBA 4, HBD 1, PSA 58.22, QED 0.3
Compound (SMILES): CCC[C@@H]1CC[C@@H]2C[C@]13Cc1cc(O)ccc1C3=C(C)C2=O
InChIKey: HKZLJHKHDPBFSI-RCDCFZSISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 296.41, ALogP 4.51, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCC(C)(C)c3ccc(Cl)cc3)C2)C1
InChIKey: ZIYMZLIFVYQZGG-JSOSNVBQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 641.18, ALogP 7.32, HBA 3, HBD 1, PSA 55.89, QED 0.28
Compound (SMILES): CC(=O)N1CCC(N[C@@H]2CCN(C(=O)N3CC[C@H](N(C)C(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C3)C2)CC1
InChIKey: LYZFBBAYWGQGHO-IZLXSDGUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 585.67, ALogP 4.31, HBA 4, HBD 1, PSA 76.2, QED 0.57
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCCC3CCCCC3)C2)C1
InChIKey: BNZZLFMHVLLCNS-IHLOFXLRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 584.73, ALogP 6.66, HBA 3, HBD 1, PSA 55.89, QED 0.35
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: AHRSKMNTULOVHO-KYJUHHDHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 528.67, ALogP 5.06, HBA 3, HBD 1, PSA 55.89, QED 0.42
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)C3CCCCC3)c3ccccc32)CC1
InChIKey: KLNKJWNIWSXCQK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1776 nM (pChEMBL 5.75)
Descriptors: MW 452, ALogP 4.73, HBA 5, HBD 1, PSA 51.18, QED 0.72
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(I)c3)c3ccccc32)CC1
InChIKey: XJHVQDXRGJFCPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 571.85, ALogP 5.07, HBA 5, HBD 1, PSA 51.18, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCSSCCC(=O)Nc2ccc(S(N)(=O)=O)cc2F)c(F)c1
InChIKey: JPGZMPRBPBLABU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 554.64, ALogP 2, HBA 8, HBD 4, PSA 178.52, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCS)c(F)c1
InChIKey: BSTAVPKWEITVDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 278.33, ALogP 0.73, HBA 4, HBD 3, PSA 89.26, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)c(Br)c1
InChIKey: XMKNTAPBMSBGCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 417.33, ALogP 4.38, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): c1ccc2/c(=N/CCCCCCC/N=c3\c4ccccc4nc4n3CCCCC4)n3c(nc2c1)CCCCC3
InChIKey: ULFJNPNHAXUVGS-KUPVJLDFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 40.09 nM (pChEMBL 7.400000095367432)
Descriptors: MW 522.74, ALogP 6.29, HBA 6, HBD 0, PSA 60.36, QED 0.26
Compound (SMILES): c1ccc2/c(=N/CCCCCCC/N=c3\c4ccccc4nc4n3CCCCCC4)n3c(nc2c1)CCCCCC3
InChIKey: VONLTYRKEZGXEY-QYQVJVQQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 65.31 nM (pChEMBL 7.179999828338623)
Descriptors: MW 550.8, ALogP 7.07, HBA 6, HBD 0, PSA 60.36, QED 0.22
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CILDPQKNQAUATK-NIWPVQCVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 584.84, ALogP 8.29, HBA 4, HBD 2, PSA 100.9, QED 0.25
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: ZWIADYZPOWUWEW-XVFCMESISA-N
Target: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q63T71
Assay: Binding affinity to Burkolderia pseudomallei IspF by surface plasmon resonance method
Measurement: Kd = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 403.18, ALogP -2.33, HBA 11, HBD 6, PSA 223.89, QED 0.27
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3)c3ccccc32)CC1
InChIKey: GEKVZVXSBBDWMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 445.95, ALogP 4.46, HBA 5, HBD 1, PSA 51.18, QED 0.63
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(Br)cc3)c3ccccc32)CC1
InChIKey: RLTWHAFQDQJWDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 2386 nM (pChEMBL 5.619999885559082)
Descriptors: MW 524.85, ALogP 5.22, HBA 5, HBD 1, PSA 51.18, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCSSCCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(Cl)c1
InChIKey: YUBPMDFKKWTYSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 587.55, ALogP 3.03, HBA 8, HBD 4, PSA 178.52, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCS)c(Cl)c1
InChIKey: FHYWPFZZUNPUTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 294.79, ALogP 1.25, HBA 4, HBD 3, PSA 89.26, QED 0.73
Compound (SMILES): c1ccc2c(NCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: XCTLFKXGBMSLLN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase using butyrylthiocholine as substrate in presence of AChE inhibitor BW284C51 by spectrophotometric method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 520.77, ALogP 8.8, HBA 4, HBD 2, PSA 49.84, QED 0.18
Compound (SMILES): CCC[C@H]1CC[C@@H]2C[C@]13Cc1cc(O)ccc1C3=C(C)C2=O
InChIKey: HKZLJHKHDPBFSI-AFBRZQFHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 296.41, ALogP 4.51, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QGWNDRXFNXRZMB-UUOKFMHZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.2, ALogP -2.45, HBA 12, HBD 7, PSA 252.57, QED 0.23
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(Cl)cc3)c3ccccc32)CC1
InChIKey: HGMMGLOURNIPOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 9251 nM (pChEMBL 5.03000020980835)
Descriptors: MW 480.4, ALogP 5.12, HBA 5, HBD 1, PSA 51.18, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc1
InChIKey: JOZIVALEQUQTGU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1521 nM (pChEMBL 5.820000171661377)
Descriptors: MW 459.98, ALogP 4.77, HBA 5, HBD 1, PSA 51.18, QED 0.6
Compound (SMILES): CCCC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]nnc3c1C2
InChIKey: FOAPLJPPCBMVSP-KRWDZBQOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 349.36, ALogP 4.37, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CCCCC12CCC(=O)C(c3ccco3)=C1c1ccc3[nH]nnc3c1C2
InChIKey: AYXPBYVGQSZELF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 347.42, ALogP 4.56, HBA 4, HBD 1, PSA 71.78, QED 0.75
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc4ccccc4n3)c3ccccc32)CC1
InChIKey: UHAUBAVEWTXMNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 497, ALogP 5.01, HBA 6, HBD 1, PSA 64.07, QED 0.42
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Oc3ccccc3)c3ccccc32)CC1
InChIKey: IOOYLGJHCPSDIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 538.05, ALogP 6.25, HBA 6, HBD 1, PSA 60.41, QED 0.33
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)[C@@H](O)Cc1ccccc1
InChIKey: LBNIAVAXSURFQL-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to f10a
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 463.54, ALogP 4.77, HBA 4, HBD 4, PSA 98.24, QED 0.28
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FYEXOHKTNZXZQH-KKEISOQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 732.97, ALogP 5.8, HBA 7, HBD 3, PSA 125.2, QED 0.18
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(C#N)c3)c3ccccc32)CC1
InChIKey: KFJWHJLUTALKOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 3648 nM (pChEMBL 5.440000057220459)
Descriptors: MW 470.96, ALogP 4.33, HBA 6, HBD 1, PSA 74.97, QED 0.6
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(C(F)(F)F)c3)c3ccccc32)CC1
InChIKey: SAOAAHJLTCTWAK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1362 nM (pChEMBL 5.869999885559082)
Descriptors: MW 513.95, ALogP 5.48, HBA 5, HBD 1, PSA 51.18, QED 0.49
Compound (SMILES): COc1cccc(OC)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: ADLYXAHODXNVQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 506.01, ALogP 4.48, HBA 7, HBD 1, PSA 69.64, QED 0.56
Compound (SMILES): Clc1ccc(CNCC[C@H]2C[C@H]2c2c[nH]cn2)cc1
InChIKey: BOQXUEKBVIXPKQ-GXTWGEPZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): CCCC[C@@]12CCC(=O)C(c3cccs3)=C1c1ccc3[nH]nnc3c1C2
InChIKey: TZACYAAFEOUQNL-NRFANRHFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 363.49, ALogP 5.03, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CCCCC12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2
InChIKey: GDXSIURHFVXLSM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 360.25, ALogP 4.16, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccon3)c3ccccc32)CC1
InChIKey: XWSLVHMENQYJFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 436.9, ALogP 3.45, HBA 7, HBD 1, PSA 77.21, QED 0.66
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccnc3Cl)c3ccccc32)CC1
InChIKey: CRZNBNPCQMURSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 481.39, ALogP 4.51, HBA 6, HBD 1, PSA 64.07, QED 0.55
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3NC3CCCCC3)c3ccccc32)CC1
InChIKey: UBVIOCBVSSEHAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 3818 nM (pChEMBL 5.420000076293945)
Descriptors: MW 543.12, ALogP 6.21, HBA 6, HBD 2, PSA 63.21, QED 0.41
Compound (SMILES): Nc1[nH]ccc2nc(-c3cccc(-c4cccc(CNC(=O)[C@@H](O)Cc5ccccc5)c4)c3O)cc1-2
InChIKey: QFVPUYVXXVPKOH-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to f10a
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 478.55, ALogP 4.36, HBA 5, HBD 5, PSA 124.26, QED 0.24
Compound (SMILES): Cc1ccccc1C(=O)N1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NCXICMCRAZHQIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 4927 nM (pChEMBL 5.309999942779541)
Descriptors: MW 444.97, ALogP 5.27, HBA 4, HBD 0, PSA 39.15, QED 0.51
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Br)c3ccccc32)CC1
InChIKey: DYZYHGICPUCIEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 524.85, ALogP 5.22, HBA 5, HBD 1, PSA 51.18, QED 0.5
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: DDNAXKKEJCCHMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 480.4, ALogP 5.12, HBA 5, HBD 1, PSA 51.18, QED 0.55
Compound (SMILES): c1nc([C@@H]2C[C@@H]2CCNCC2CCCCC2)c[nH]1
InChIKey: NESASFDNMLPZIR-UONOGXRCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 247.39, ALogP 3.07, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): Clc1ccc(CNC[C@@H]2C[C@H]2c2c[nH]cn2)cc1
InChIKey: QGRLYCYTQSXMLL-WCQYABFASA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 261.76, ALogP 2.96, HBA 2, HBD 2, PSA 40.71, QED 0.87
Compound (SMILES): c1nc([C@@H]2C[C@H]2CNCC2CCCCC2)c[nH]1
InChIKey: SGHHKDMDVKJWOL-QWHCGFSZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 233.36, ALogP 2.68, HBA 2, HBD 2, PSA 40.71, QED 0.82
Compound (SMILES): O=C(CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WMJSQLHYOQNHIT-ZEQRLZLVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of recombinant ACE N domain
Measurement: Ki = 84300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 472.54, ALogP 3.19, HBA 4, HBD 3, PSA 112.57, QED 0.37
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc4ccccc34)c3ccccc32)CC1
InChIKey: VTTMDSGFQMHASZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 496.01, ALogP 5.62, HBA 5, HBD 1, PSA 51.18, QED 0.39
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc4ccccc4c3)c3ccccc32)CC1
InChIKey: MZTMADWJIHWTJI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 496.01, ALogP 5.62, HBA 5, HBD 1, PSA 51.18, QED 0.39
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3N3CCCCC3)c3ccccc32)CC1
InChIKey: HQLVUJZOSDAHEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 529.09, ALogP 5.45, HBA 6, HBD 1, PSA 54.42, QED 0.49
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1
InChIKey: GOLORTLGFDVFDW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 333.39, ALogP 4.18, HBA 4, HBD 1, PSA 62.13, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc1
InChIKey: HMARDJDFKPIBGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 481.02, ALogP 4.81, HBA 5, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NJGQJPYDIXHGGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 481.02, ALogP 4.81, HBA 5, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): COc1ccccc1CNN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: METGQDKTGGXZGK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462, ALogP 4.83, HBA 6, HBD 1, PSA 43.34, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)O
InChIKey: FEJBKZCTAXWTTN-SFTDATJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 439.51, ALogP 1.42, HBA 5, HBD 4, PSA 132.96, QED 0.52
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(F)c3F)c3ccccc32)CC1
InChIKey: YPMXEBRQAPTSOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 481.93, ALogP 4.74, HBA 5, HBD 1, PSA 51.18, QED 0.57
Compound (SMILES): CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc(OCC(=O)OC)c(C)c1
InChIKey: MTIFUIXRGBEXCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay in COS7 cells
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 440.46, ALogP 5.37, HBA 5, HBD 0, PSA 53.99, QED 0.35
Compound (SMILES): Clc1ccc(CNCC[C@@H]2C[C@H]2c2c[nH]cn2)cc1
InChIKey: BOQXUEKBVIXPKQ-TZMCWYRMSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): c1nc([C@@H]2C[C@H]2CCNCC2CCCCC2)c[nH]1
InChIKey: NESASFDNMLPZIR-ZIAGYGMSSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 247.39, ALogP 3.07, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): Clc1ccc(CNC[C@H]2C[C@@H]2c2c[nH]cn2)cc1
InChIKey: QGRLYCYTQSXMLL-YPMHNXCESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 261.76, ALogP 2.96, HBA 2, HBD 2, PSA 40.71, QED 0.87
Compound (SMILES): CN1CCN(C2=Nc3ccccc3N(NC(=O)c3cccc(C#N)c3)c3ccc(Cl)cc32)CC1
InChIKey: PXBCEONXVYMBDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 470.96, ALogP 4.33, HBA 6, HBD 1, PSA 74.97, QED 0.6
Compound (SMILES): COc1cccc(C(=O)NN2c3ccccc3N=C(N3CCN(C)CC3)c3cc(Cl)ccc32)c1
InChIKey: CHIWZHUPHKIHAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1379 nM (pChEMBL 5.860000133514404)
Descriptors: MW 475.98, ALogP 4.47, HBA 6, HBD 1, PSA 60.41, QED 0.61
Compound (SMILES): CN1CCC(CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NPDFULBIQZLKSB-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 676.78, ALogP 4.24, HBA 5, HBD 2, PSA 93.19, QED 0.33
Compound (SMILES): CCN1CCC(CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: AOYBULVQHCLRGS-VATRIRCNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 690.81, ALogP 4.63, HBA 5, HBD 2, PSA 93.19, QED 0.3
Compound (SMILES): O=C(NCC1CCN(CC2CC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UUQTXJMGYQWWJC-RQOYOAKWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 716.84, ALogP 5.02, HBA 5, HBD 2, PSA 93.19, QED 0.27
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccco3)c3ccccc32)CC1
InChIKey: KMKVUNHZQJHDJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 435.92, ALogP 4.06, HBA 6, HBD 1, PSA 64.32, QED 0.66
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: GBAMNIHBRPISDN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 540.07, ALogP 6.01, HBA 6, HBD 1, PSA 60.41, QED 0.34
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3N3CCN(C)CC3)c3ccccc32)CC1
InChIKey: VHZXTKPBCSXANE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 3772 nM (pChEMBL 5.420000076293945)
Descriptors: MW 544.1, ALogP 4.21, HBA 7, HBD 1, PSA 57.66, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: HRMBIDRBEARFLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 475.98, ALogP 4.47, HBA 6, HBD 1, PSA 60.41, QED 0.61
Compound (SMILES): CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc(OCC(=O)O)c(C)c1
InChIKey: ZWGYVQRLTOKJCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay in COS7 cells
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 426.43, ALogP 5.28, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): CCCc1cc(C(F)(F)F)ncc1OCCCOc1ccc(OCC(=O)O)c(C)c1
InChIKey: RSZUHHKKADQCHI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay in COS7 cells
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 427.42, ALogP 4.67, HBA 5, HBD 1, PSA 77.88, QED 0.53