lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N)cc1
InChIKey: REQCZEXYDRLIBE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.33, ALogP 1.34, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): CNCC[C@@H](Oc1ccccc1C)c1ccccc1
InChIKey: VHGCDTVCOLNTBX-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.36, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
InChIKey: GOEMGAFJFRBGGG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 2.37, HBA 5, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(C(C)(C)C)cc1
InChIKey: FIUYJLCASFMHJV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 126.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 270.38, ALogP 3.17, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(C)cc1
InChIKey: BGGIEUCLTOKUIN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 228.3, ALogP 2.18, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Br)cc1
InChIKey: QBWDUOPHQODKEA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 293.17, ALogP 2.63, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: KPKLKHNZIHLGRE-YNTMFAKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- U 69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 758.83, ALogP -2.94, HBA 11, HBD 11, PSA 329.92, QED 0.06
Compound (SMILES): CC(CN1c2ccccc2Sc2ccccc21)N(C)C
InChIKey: PWWVAXIEGOYWEE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 360.45, ALogP 1.56, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): C[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.[I-]
InChIKey: SHVVOGYMOKHKHG-UHFFFAOYSA-M
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for Competitive binding inhibition of [3H]spiperone to Dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 333.91, ALogP 5.04, HBA 2, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
InChIKey: ZSCDBOWYZJWBIY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.44, ALogP 4.12, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
InChIKey: VHYCDWMUTMEGQY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor expressed in CHO cell membranes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.45, ALogP 2.37, HBA 5, HBD 2, PSA 59.95, QED 0.58
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIKey: JOFWLTCLBGQGBO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 343.22, ALogP 4.23, HBA 4, HBD 0, PSA 43.07, QED 0.66
Compound (SMILES): O=C(O)CCCCO/N=C(/c1cccnc1)c1cccc(C(F)(F)F)c1
InChIKey: GLLPUTYLZIKEGF-HAVVHWLPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.34, ALogP 4.12, HBA 4, HBD 1, PSA 71.78, QED 0.43
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O
InChIKey: VYKKDKFTDMVOBU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to induce 50% of maximal effect in rabbit vas deferens expressing Opioid receptor kappa 1
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.02, ALogP 5.19, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
InChIKey: IEJXVRYNEISIKR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was tested in vitro for binding affinity against Alpha-2C adrenergic receptor from cloned human C-2 receptor transfected into Chinese hamster ovary (CHO) cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 245.11, ALogP 1.76, HBA 2, HBD 3, PSA 62.44, QED 0.66
Compound (SMILES): COc1cc(COc2cc(Cc3cnc(N)nc3N)ccc2OCc2ccccc2)cc(OC)c1OC
InChIKey: BZOMCHHVNZCETR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 502.8 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.57, ALogP 4.42, HBA 9, HBD 2, PSA 123.97, QED 0.31
Compound (SMILES): Cc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: GKTPXBIOBMWSEO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity relative to trimethoprim against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 426.52, ALogP 4.7, HBA 6, HBD 2, PSA 96.28, QED 0.42
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: OIJXLIIMXHRJJH-KNLIIKEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of opioid receptor mu by displacing 1 nM [3H]DAGO in guinea pig brain membrane
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 425.57, ALogP 3.39, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: PYIOFTJOOJKVOH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 454.53, ALogP 3.63, HBA 9, HBD 2, PSA 123.97, QED 0.45
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1Cl
InChIKey: FALVLEJFCVFMDS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 1173 nM (pChEMBL 5.929999828338623)
Descriptors: MW 283.16, ALogP 3.18, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): CCOC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
InChIKey: FRGNNZYHLRTEQP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to displace [3H]-nisoxatine radioligand for the Norepinephrine transporter in rat brain
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 415.48, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: GQKDSOZCAWADSW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 99.1 nM (pChEMBL 7)
Descriptors: MW 440.55, ALogP 4.95, HBA 6, HBD 2, PSA 96.28, QED 0.38
Compound (SMILES): Nc1ncc(Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c(N)n1
InChIKey: KYJSISOHUNITEJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 412.49, ALogP 4.39, HBA 6, HBD 2, PSA 96.28, QED 0.45
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: WFNAKBGANONZEQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 505.4 nM (pChEMBL 6.300000190734863)
Descriptors: MW 300.83, ALogP 3.68, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: ITNJOKSWZGBZMF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 468.55, ALogP 4.02, HBA 9, HBD 2, PSA 123.97, QED 0.38
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: UVKZSORBKUEBAZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.39, ALogP 3.02, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2NC1
InChIKey: SUXLVXOMPKZBOV-CXAGYDPISA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4.4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 2.56, HBA 2, HBD 2, PSA 48.13, QED 0.92
Compound (SMILES): OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
InChIKey: KOHIRBRYDXPAMZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) measured using manual patch clamp assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 405.44, ALogP 2.36, HBA 5, HBD 3, PSA 70.95, QED 0.69
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
InChIKey: VHRSUDSXCMQTMA-PJHHCJLFSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 1.8, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: DJBNUMBKLMJRSA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.35, ALogP 3.44, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): Clc1cccc(Cl)c1NC1=NCCN1
InChIKey: GJSURZIOUXUGAL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Compound was evaluated for inhibition of human AGTR2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.1, ALogP 2.36, HBA 3, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): CN1CCN2c3ncccc3Cc3ccccc3C2C1
InChIKey: RONZAEMNMFQXRA-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 265.36, ALogP 2.48, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIKey: DDLIGBOFAVUZHB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.77, ALogP 4.32, HBA 3, HBD 0, PSA 30.18, QED 0.65
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: UZYFAUNKCDIOLM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 440.5, ALogP 3.24, HBA 9, HBD 2, PSA 123.97, QED 0.49
Compound (SMILES): COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC
InChIKey: SRRHFFKTDUUDHJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 396.45, ALogP 2.84, HBA 8, HBD 2, PSA 114.74, QED 0.6
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
InChIKey: GUJRSXAPGDDABA-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 7204.3 nM (pChEMBL 5.139999866485596)
Descriptors: MW 371.28, ALogP 2.68, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: BRUQQQPBMZOVGD-XFKAJCMBSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.37, ALogP 1.05, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: ZZVUWRFHKOJYTH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
InChIKey: GGCSSNBKKAUURC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 386.56, ALogP 4.21, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: ASUTZQLVASHGKV-JDFRZJQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase after 15 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): NC12CC3CC(CC(C3)C1)C2
InChIKey: DKNWSYNQZKUICI-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 151.25, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 308.77, ALogP 3.58, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): Nc1ccccn1
InChIKey: ICSNLGPSRYBMBD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 94.12, ALogP 0.66, HBA 2, HBD 1, PSA 38.91, QED 0.51
Compound (SMILES): O=C(O)[C@H]1C[C@@H](CP(=O)(O)O)CCN1
InChIKey: LPMRCCNDNGONCD-NTSWFWBYSA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 223.16, ALogP -0.38, HBA 3, HBD 4, PSA 106.86, QED 0.49
Compound (SMILES): Oc1nc2ccccc2nc1O
InChIKey: ABJFBJGGLJVMAQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 162.15, ALogP 1.04, HBA 4, HBD 2, PSA 66.24, QED 0.61
Compound (SMILES): CN1C2CCC1C(c1ccccc1)=C(c1ccccc1)C2
InChIKey: MQNDOATZDZDAHT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory activity against Norepinephrine transporter using 0.5 nM [3H]-radioligand
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 275.4, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12
InChIKey: QSLMDECMDJKHMQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(Br)cc1CO
InChIKey: CHLYWPGOYPDIPF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter (NET) of rat cortical homogenates
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 352.3, ALogP 4.15, HBA 3, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(N(CCO)CCO)cc2)c2nc(-c3ccco3)nn12
InChIKey: KNDXQOBJPNIBGT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.51, ALogP 1.74, HBA 11, HBD 3, PSA 143.76, QED 0.28
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)[N-]S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.[Na+]
InChIKey: XVUJDEGOJDKQDX-UHFFFAOYSA-M
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Compound was evaluated for the Acyl coenzyme A:cholesterol acyltransferase inhibition using microsomes isolated from the livers of cholesterol fed rats
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 461.62, ALogP 6.59, HBA 5, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2nc1O
InChIKey: AVBSIKMUAFYZAV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 231.04, ALogP 2.35, HBA 4, HBD 2, PSA 66.24, QED 0.73
Compound (SMILES): CN1C(=O)CCC1c1cccnc1
InChIKey: UIKROCXWUNQSPJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): O=C(O)P(=O)(O)O
InChIKey: ZJAOAACCNHFJAH-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09252
Assay: Inhibition of Varicella-Zoster virus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C; [nd = not determined]
Measurement: IC50 < 280 nM (pChEMBL 6.552999973297119)
Descriptors: MW 126, ALogP -0.16, HBA 2, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): Oc1nc2cc(Cl)cc(Cl)c2nc1O
InChIKey: DBSHFABBWSZJLZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.04, ALogP 2.35, HBA 4, HBD 2, PSA 66.24, QED 0.73
Compound (SMILES): CC(=O)OCC[N+](C)(C)C
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2OC)cc1
InChIKey: MVXHVHQGOPGRBP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): c1cncc(C2CCCCN2)c1
InChIKey: MTXSIJUGVMTTMU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 162.24, ALogP 1.9, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: XREDUPOVEQDQQS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 214.27, ALogP 1.87, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(OC)cc1
InChIKey: SRYOSRABCMAHOE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 244.3, ALogP 1.88, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CN(C)C(=O)c1ccccc1Sc1ccc(Br)cc1C=O
InChIKey: LRNWIRRKOVFMLF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter (NET) of rat cortical homogenates
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.26, ALogP 4.11, HBA 3, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1
InChIKey: NGXOWQSZWYMAKV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.87, ALogP 4.15, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(-c2ccccc2)cc1
InChIKey: PMSUAONSGCBMTC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 730.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 290.37, ALogP 3.54, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1
InChIKey: QBQZTCRZECEEGK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 431.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 350.42, ALogP 3.21, HBA 6, HBD 2, PSA 96.28, QED 0.68
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCCc1ccccc1
InChIKey: IJXHTJRYJGZEDE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 364.45, ALogP 3.25, HBA 6, HBD 2, PSA 96.28, QED 0.6
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCOCCCOc2ccccc2)n1
InChIKey: CRGQDUYGPMHVEY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 398.89, ALogP 3.99, HBA 6, HBD 2, PSA 96.28, QED 0.53
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)NCC(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: QQNUMGZGPVLZGM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.48, ALogP 0.92, HBA 11, HBD 3, PSA 183.53, QED 0.29
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCO
InChIKey: VAOCPAMSLUNLGC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 171.16, ALogP 0.09, HBA 5, HBD 1, PSA 81.19, QED 0.52
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: PXLPCZJACKUXGP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 283.16, ALogP 3.18, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): CCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: KYIIICAIZHTXJE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity was evaluated as inhibition of mutant (C59R + S108N) Plasmodium falciparum DHFR-TS.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 248.72, ALogP 2.52, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIKey: SNBBQZGVKQEBQT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 103.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 234.69, ALogP 2.27, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): CCCCCCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: DBCDYKFZHWOABJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 270.38, ALogP 3.43, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: CSSVOQROYPHQPU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 286.33, ALogP 1.8, HBA 6, HBD 2, PSA 104.12, QED 0.81
Compound (SMILES): Cc1nc(N)nc(N)c1-c1ccccc1
InChIKey: RBOOBZAJMOATAV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 200.25, ALogP 1.62, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-LPJDIUFZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 333.6 nM (pChEMBL 6.480000019073486)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)C[C@H]1C/C=C/[C@H]1CCCCN1C
InChIKey: GWRXGSVCPYKRNL-CAJTZJJPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Dissociation constant for human Muscarinic acetylcholine receptor M2 was determined.
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 237.34, ALogP 2.37, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): Nc1ncc(-c2ccc(Cl)cc2)c(N)n1
InChIKey: OBYDYFKZLKCNOC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 555.8 nM (pChEMBL 6.25)
Descriptors: MW 220.66, ALogP 1.96, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): CC(C)OC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
InChIKey: VQGZQBKAHKWBNQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to displace [3H]-nisoxatine radioligand for the Norepinephrine transporter in rat brain
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 429.51, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CN1C2CCC1C(C(=O)OCc1ccccc1)C(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DCRIIMMZVJPZAH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to displace [3H]-nisoxatine radioligand for the Norepinephrine transporter in rat brain
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCc2ccccc2)n1
InChIKey: CZDYZPVAAIFLQU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.84, ALogP 4.14, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: NKROAACUFYYULW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.82
Compound (SMILES): Oc1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: KNRRIHFTWQMRNB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 287.36, ALogP 2.83, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): CCOc1c(Br)cc(-c2c(N)nc(N)nc2CC)cc1Br
InChIKey: HWVJYOCRGAJBRB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 415.2 nM (pChEMBL 6.380000114440918)
Descriptors: MW 416.12, ALogP 3.79, HBA 5, HBD 2, PSA 87.05, QED 0.79
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: JGBQPWLBLRDKLQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 426.47, ALogP 2.85, HBA 9, HBD 2, PSA 123.97, QED 0.53
Compound (SMILES): Nc1ncc(-c2ccccc2)c(N)n1
InChIKey: FUVWRUJASRBHEK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 186.22, ALogP 1.31, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): Nc1nc(N)c(-c2ccc(Cl)cc2)c(CCCc2ccccc2)n1
InChIKey: PEDYEMSEQIYDBQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 338.84, ALogP 4.14, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIKey: OFMFFFWVDNFWHA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.82
Compound (SMILES): Cc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: KUJZZRQOOOVVCJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 234.69, ALogP 2.27, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): Nc1ncc(-c2cccc(Cl)c2)c(N)n1
InChIKey: QUIKQBNBFYGSQZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 220.66, ALogP 1.96, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccccc1
InChIKey: NEBFMAAUKXSAAC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)cc2)c(N)n1
InChIKey: DALRJXBMZMHUGY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 453.76, ALogP 5.04, HBA 6, HBD 2, PSA 96.28, QED 0.37
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1
InChIKey: COLNPIYVAKVLJG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 419.31, ALogP 4.76, HBA 6, HBD 2, PSA 96.28, QED 0.6
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)OCO2
InChIKey: PHDBSFMHZZSTHJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 258.28, ALogP 1.6, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): Nc1nc(N)c(-c2ccccc2)c(CCCc2ccccc2)n1
InChIKey: WOPXWVPFQVTEFR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 304.4, ALogP 3.48, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1
InChIKey: KRZXDTYOZAQOGL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 336.4, ALogP 2.82, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): COCc1cc(I)ccc1Sc1ccccc1CN(C)C
InChIKey: BEPACNAFCXBJNY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter (NET) of rat cortical homogenates
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 413.32, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(Br)cc1N
InChIKey: BSKYZWOORUYBRU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter (NET) of rat cortical homogenates
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 337.29, ALogP 4.24, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIKey: UABIXNSHHIMZEP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expressed in human kidney cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 272.42, ALogP 3.79, HBA 3, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): CNCc1ccccc1Sc1ccc(I)cc1N
InChIKey: CWUIGDTZNNNLBE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter (NET) of rat cortical homogenates
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 370.26, ALogP 3.74, HBA 3, HBD 2, PSA 38.05, QED 0.64
Compound (SMILES): O=C(O)C1CCCN1C(=O)OCc1ccccc1
InChIKey: JXGVXCZADZNAMJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.27, ALogP 1.87, HBA 3, HBD 1, PSA 66.84, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ORFFEWLQAKDCPU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.42, ALogP 2.52, HBA 9, HBD 2, PSA 129.16, QED 0.46
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: SXFVDYOXRIRODN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit Serotonin transporter
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 536.68, ALogP 4.6, HBA 4, HBD 6, PSA 141.82, QED 0.17
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: FXKBWZCJAKRZGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit Serotonin transporter
Measurement: IC50 = 47.54 nM (pChEMBL 7.320000171661377)
Descriptors: MW 578.76, ALogP 5.77, HBA 4, HBD 6, PSA 141.82, QED 0.12
Compound (SMILES): CNCCCC1c2ccccc2C=Cc2ccccc21
InChIKey: BWPIARFWQZKAIA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of radiolabeled protriptyline from human NET
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 263.38, ALogP 4.3, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
InChIKey: JURKNVYFZMSNLP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.4, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc([N+](=O)[O-])cc2)c2nc(-c3ccco3)nn12
InChIKey: OAQZQVKTUMEBRY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.39, ALogP 2.86, HBA 10, HBD 1, PSA 143.2, QED 0.34
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)O[C@H](C(=O)O)O3)c2nc(-c3ccco3)nn12
InChIKey: AFOOOKGSRGDTCL-HXUWFJFHSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.41, ALogP 2.13, HBA 11, HBD 2, PSA 155.82, QED 0.4
Compound (SMILES): CCOC(=O)[C@@H]1Oc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2O1
InChIKey: HLYUSSPLIJFDJS-JOCHJYFZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.47, ALogP 2.61, HBA 12, HBD 1, PSA 144.82, QED 0.35
Compound (SMILES): CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: QJODZQWWCMYPFD-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of GAR transformylase isolated from the murine lymphoma cell line L5178Y
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.48, ALogP 1.99, HBA 8, HBD 5, PSA 178.97, QED 0.3
Compound (SMILES): O=C1N(CCCC2CCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: RMGMDUBCJBBNJO-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 591.78, ALogP 4.96, HBA 6, HBD 3, PSA 114.87, QED 0.23
Compound (SMILES): CCCCCCCCn1nnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: BOWQSHCMIGFCJK-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibitory activity against cloned human Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol in CHO cells by receptor binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 593.75, ALogP 3.85, HBA 10, HBD 3, PSA 144.03, QED 0.16