lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: WNAQOLSMVPFGTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.74, ALogP 4.05, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIKey: LCDNIOLBPDHUNV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.87, ALogP 2.3, HBA 5, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3cc(Cl)ccc3c1=O)CC2
InChIKey: DBFQXNNNIXMVKG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 519.05, ALogP 4.86, HBA 7, HBD 0, PSA 59.83, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3ccc(Cl)cc3c1=O)CC2
InChIKey: RHHCJOJPWGOQQN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 519.05, ALogP 4.86, HBA 7, HBD 0, PSA 59.83, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3cccc(Cl)c3c1=O)CC2
InChIKey: KEJYYPIWXMGUOU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 519.05, ALogP 4.86, HBA 7, HBD 0, PSA 59.83, QED 0.35
Compound (SMILES): Oc1[nH]c(Nc2cccc(CC(F)(F)F)c2)nc2ncnc1-2
InChIKey: LYMSMIVPXNLRNH-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.25, ALogP 2.86, HBA 5, HBD 3, PSA 86.72, QED 0.69
Compound (SMILES): Oc1[nH]c(Nc2cccc(C(F)F)c2)nc2ncnc1-2
InChIKey: JRLITVMWEMTPRW-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 277.23, ALogP 2.69, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: VGFAMRABAXJUTN-GGXMVOPNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 514.67, ALogP 5.54, HBA 3, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)Nc1ccncc1
InChIKey: GBABKPSGHJLCTJ-WIYYLYMNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 425.53, ALogP 3.66, HBA 4, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3ccccc3c1=O)CC2
InChIKey: HSFNWCVLEHOTNA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 484.6, ALogP 4.21, HBA 7, HBD 0, PSA 59.83, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3c(=O)n2CCN2CCN(c3ncccn3)CC2)cc1
InChIKey: QHJJWDQVTVWIJJ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 455.57, ALogP 2.74, HBA 8, HBD 0, PSA 70.39, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(C(C)C)cc3)nc3ccccc3c1=O)CC2
InChIKey: BVTJLRRZLUSCOP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.61, ALogP 5.26, HBA 6, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1
InChIKey: KYWBDNUTAGEEDQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 514.53, ALogP 4.67, HBA 6, HBD 2, PSA 107.08, QED 0.39
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(CN)c2)n1
InChIKey: WJIPVTTXLNWLTQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 460.56, ALogP 3.96, HBA 6, HBD 2, PSA 107.08, QED 0.45
Compound (SMILES): CCN(CC)C(=O)COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: PIHQYWJPYQXPKD-VULFUBBASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.93, ALogP 4.21, HBA 5, HBD 2, PSA 91.23, QED 0.39
Compound (SMILES): CC(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIKey: IHPHOLWJEHZAOF-VAVYLYDRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 528.69, ALogP 5.71, HBA 3, HBD 3, PSA 95.5, QED 0.28
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)NC1CCCC1
InChIKey: WVUNKWULDOXHJH-WIYYLYMNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 416.56, ALogP 3.69, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): COc1ccc(CCN(C)CCn2c(-c3ccc(N(C)C)cc3)nc3ccccc3c2=O)cc1OC
InChIKey: IERNEONMXXBPJS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 486.62, ALogP 4.32, HBA 7, HBD 0, PSA 59.83, QED 0.33
Compound (SMILES): CC1(C)CC=C(c2ccc(C#N)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: MBSFTWQYXVUVSD-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 403.48, ALogP 5.77, HBA 2, HBD 1, PSA 61.09, QED 0.55
Compound (SMILES): CCCC(=O)NC(Cc1ccc(O)cc1)C(O)NCCCNCCCCCCCCN
InChIKey: JTDSKKPKSNZTHK-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 436.64, ALogP 2.41, HBA 6, HBD 6, PSA 119.64, QED 0.15
Compound (SMILES): CC(C)(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN
InChIKey: FHUQJXVVSIBATN-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 448.65, ALogP 2.86, HBA 5, HBD 5, PSA 116.48, QED 0.25
Compound (SMILES): COc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: QBIIEQJCBVZFCR-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.5, ALogP 5.91, HBA 2, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc4ccccc4c3)nc3ccccc3c1=O)CC2
InChIKey: TYAZKPZMWXPZFC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 491.59, ALogP 5.29, HBA 6, HBD 0, PSA 56.59, QED 0.32
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cccc(CN)c2)n1
InChIKey: QUWOWSNMEUHYIY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.55, ALogP 4.1, HBA 6, HBD 2, PSA 107.08, QED 0.43
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccc3Cl)CC2)c1
InChIKey: AZSNMHBBOOLVAC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 373.88, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): Cc1ccccc1C1=CCC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: VHMFYEZAGYYIKJ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.5, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: LTHJFFPLLKIZTC-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 378.47, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): COc1cccc(C(=O)NCCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: MTOSSZWXFIRIMJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 411.55, ALogP 3.43, HBA 5, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: MPUAIZDJLBYYSS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 397.52, ALogP 3.04, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCNCCCCCCCN
InChIKey: JVABRSKYONHNRR-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)Cc1ccccc1
InChIKey: ZDPOQSOUIYBQJQ-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.67, ALogP 3.06, HBA 5, HBD 5, PSA 116.48, QED 0.21
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: OYPIEVKYTCFQOU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 515.52, ALogP 3.92, HBA 6, HBD 3, PSA 133.1, QED 0.36
Compound (SMILES): Cc1cccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)c1
InChIKey: JOGOTUBKFULAEK-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 392.5, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(-c4ccccc4)cc3)nc3ccccc3c1=O)CC2
InChIKey: ZZCIOKLFQNGQEK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 517.63, ALogP 5.81, HBA 6, HBD 0, PSA 56.59, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3cc(N)ccc3c1=O)CC2
InChIKey: ANYCZRNPIKYUJE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 18570 nM (pChEMBL 4.730000019073486)
Descriptors: MW 499.62, ALogP 3.79, HBA 8, HBD 1, PSA 85.85, QED 0.39
Compound (SMILES): CC1(C)CC=C(c2ccc(O)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: AEEKZFJCGVJYIA-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.47, ALogP 5.6, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): CC1(C)CC=C(c2cccc(O)c2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: GRBBADRHKWHVML-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay
Measurement: Kd = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 394.47, ALogP 5.6, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): COC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: UDJZPTLAQVDZMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 389.9, ALogP 5.08, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cccc(CN)c2)n1
InChIKey: KELNLWXVDRBKCA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 479.54, ALogP 3.35, HBA 6, HBD 3, PSA 133.1, QED 0.39
Compound (SMILES): CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN
InChIKey: WIVUSDMOWIBVPW-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.57, ALogP 1.83, HBA 5, HBD 5, PSA 116.48, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc4c(c3)OCO4)nc3ccccc3c1=O)CC2
InChIKey: CCLUAFLWYKTOOM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 485.54, ALogP 3.87, HBA 8, HBD 0, PSA 75.05, QED 0.41
Compound (SMILES): N=C(N)c1cccc(-c2nocc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: WRVZPTPDOLOEMT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Binding affinity towards Rabbit Coagulation factor X in a rabbit arterio-venous (A-V) shunt model
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 461.5, ALogP 3.19, HBA 6, HBD 4, PSA 165.16, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3c(OC)cccc3c1=O)CC2
InChIKey: SNBOOGYQLOCZID-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 514.63, ALogP 4.21, HBA 8, HBD 0, PSA 69.06, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: IFHNRTZWBQMTBA-GUZQDNCUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against Endothelin A receptor in rabbit renal artery vascular smooth muscle membrane (ET-A)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1583.86
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3c(C)cccc3c1=O)CC2
InChIKey: IUZQYEOWHCJSBY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 498.63, ALogP 4.51, HBA 7, HBD 0, PSA 59.83, QED 0.37
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)cc1)CC(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: YWZDVYPIFZUSBG-FHPVIJFVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 605.78, ALogP 6.62, HBA 4, HBD 4, PSA 107.53, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)cc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: FKSBYESEMYJJHL-KXUYPQTPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 543.71, ALogP 5.6, HBA 4, HBD 4, PSA 107.53, QED 0.18
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCc1ccc(-c2ccc(F)cc2)cc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: ZFQPFNFJKNLTIW-KFACBJOOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 547.67, ALogP 5.35, HBA 4, HBD 4, PSA 107.53, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LIEAUBZBWVCSAC-FWEHEUNISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 646.75, ALogP -1.06, HBA 7, HBD 8, PSA 252.57, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: GWBNFTMMLYSBAT-JVVMDBNWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: NHKOQCMKWPGYPI-DKWHRJCPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 722.85, ALogP 0.53, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC1CCCCC1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: NKFQHGPGJWLOIN-ZFJSRUIDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 473.66, ALogP 4.66, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)c3cccc(OC)c3)CC2)cc1
InChIKey: XLFVBMVKJUSYEX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 369.47, ALogP 2.26, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): CCCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIKey: KHKGTPJPBOQECW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.37, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.47
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: YJEZRUGENOMVCI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 373.88, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)(C)C
InChIKey: MSDABIFBXLTNAU-KIFXHHALSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.67, ALogP 5.05, HBA 4, HBD 4, PSA 107.53, QED 0.16
Compound (SMILES): CCCc1cccc(-c2nc3ccccc3c(=O)n2CCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIKey: ZWPGIWZXXUHJCV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.61, ALogP 5.09, HBA 6, HBD 0, PSA 56.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: TYROUPLTXOPHHO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 476.52, ALogP 1.82, HBA 8, HBD 4, PSA 182.73, QED 0.24
Compound (SMILES): Cc1cc(C(=O)N(C)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1.O=C(O)C(F)(F)F
InChIKey: YGHBBTMTZHIXJE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 488.57, ALogP 3.06, HBA 6, HBD 3, PSA 148.16, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C(=N)N)c2)c(F)c1
InChIKey: ZLJCFXPKCSWCGG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 545.52, ALogP 4.64, HBA 6, HBD 3, PSA 130.93, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1cccs1)C(N)=O
InChIKey: GPEVQQNWXZZSBB-NDBXHCKUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 = 30250 nM (pChEMBL 4.519999980926514)
Descriptors: MW 652.78, ALogP -1, HBA 8, HBD 8, PSA 252.57, QED 0.05
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: JTVGNTCZFWGHSM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 463.46, ALogP 5.4, HBA 4, HBD 3, PSA 96.79, QED 0.27
Compound (SMILES): N=C(N)c1cccc(-n2cc(Br)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: HIYNIHMVPQBLAI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 538.43, ALogP 4.09, HBA 5, HBD 4, PSA 144.06, QED 0.22
Compound (SMILES): N=C(N)c1cccc(-n2cccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: ANEXXWBWWACMKR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.53, ALogP 3.33, HBA 5, HBD 4, PSA 144.06, QED 0.26
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: YCAWZJDLZVOETK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.47, ALogP 4.38, HBA 4, HBD 3, PSA 96.79, QED 0.35
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3F)cc2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: SWTCKWGXIDHDEF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 413.46, ALogP 4.52, HBA 4, HBD 3, PSA 96.79, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(F)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: NXBDTIZSKZYBRI-BCAKYAHRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 561.7, ALogP 5.74, HBA 4, HBD 4, PSA 107.53, QED 0.17
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: MDHGHVZOCBQJRL-BCAKYAHRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 611.71, ALogP 6.62, HBA 4, HBD 4, PSA 107.53, QED 0.14
Compound (SMILES): COc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1
InChIKey: PCGCWQHPTVXXQZ-JZTDYHMVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 573.73, ALogP 5.6, HBA 5, HBD 4, PSA 116.76, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1csc2ccccc12)C(N)=O
InChIKey: GDPLVOFFSHSVQV-PUHABZHSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 702.84, ALogP 0.15, HBA 8, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccncc1)C(N)=O
InChIKey: GVMPDJLBXVWWIQ-QYOOZWMWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 647.74, ALogP -1.67, HBA 8, HBD 8, PSA 265.46, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: RERCBFQKZPDEAT-YRCZKMHPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 722.85, ALogP 0.6, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc2ccccc12
InChIKey: JIFZJJHUCHFIGP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 486.44, ALogP 5.49, HBA 4, HBD 1, PSA 44.81, QED 0.43
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C
InChIKey: FHLVTPHOAMUXFU-ZJSXRUAMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.61, ALogP 3.77, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: RERCBFQKZPDEAT-YGXYGYJOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 722.85, ALogP 0.6, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): COc1cc(C(=O)N2CCN(CCn3c(-c4ccc(N(C)C)cc4)nc4ccccc4c3=O)CC2)cc(OC)c1OC
InChIKey: VYGKCLUENLMXGE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 571.68, ALogP 3.61, HBA 9, HBD 0, PSA 89.37, QED 0.3
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)CC(=O)NO)C(C)(C)C
InChIKey: BQKZRXTUCVWMIN-AUSIDOKSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 521.58, ALogP 4.48, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CCc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1
InChIKey: FCZUABNOVRUEJK-GSVBYQBUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 571.76, ALogP 6.16, HBA 4, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(Cl)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: LOAUOKWVGGODSI-BCAKYAHRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 578.15, ALogP 6.25, HBA 4, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc2c(c1)Cc1ccccc1-2)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: FLMHRETZLINTLJ-PCFFTZKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 555.72, ALogP 5.5, HBA 4, HBD 4, PSA 107.53, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: NHKOQCMKWPGYPI-QUUJSONZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 722.85, ALogP 0.53, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: LIEAUBZBWVCSAC-XUJYPJAKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 646.75, ALogP -1.06, HBA 7, HBD 8, PSA 252.57, QED 0.05
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3cccc(N(C)C)c3)nc3ccccc3c1=O)CC2
InChIKey: KJWQAMYUAJXZCQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 484.6, ALogP 4.21, HBA 7, HBD 0, PSA 59.83, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3c(=O)n2CCN2CCc3ccccc3C2)cc1
InChIKey: FYTMEAIABFTWAV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 424.55, ALogP 4.19, HBA 5, HBD 0, PSA 41.37, QED 0.48
Compound (SMILES): CCCCCCn1c(-c2ccc(N(C)C)cc2)nc2ccccc2c1=O
InChIKey: XMOVBXFEJGGQKY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.48, ALogP 4.71, HBA 4, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-YFTKSLQMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1
InChIKey: SLOHJIMGRFUNLE-OBGWFSINSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.68, ALogP 3.53, HBA 5, HBD 5, PSA 116.48, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O
InChIKey: MRXXHRTVXCNCKC-KIHHCIJBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 636.72, ALogP -2.34, HBA 8, HBD 9, PSA 281.25, QED 0.04
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccc3)CC2)c1
InChIKey: PWNBROVQXWXUSS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 339.44, ALogP 2.25, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3c(=O)n2CCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FYNPNAQICGVBPO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 467.62, ALogP 3.95, HBA 6, HBD 0, PSA 44.61, QED 0.41
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1
InChIKey: VMLDMNPGGINIGV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 4.18, HBA 4, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccn1
InChIKey: UUENLGZBDUCLPK-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 469.63, ALogP 2.52, HBA 6, HBD 5, PSA 129.37, QED 0.23
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1ccccc1
InChIKey: BDPLRFUJKHTNIZ-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 496.7, ALogP 3.45, HBA 5, HBD 5, PSA 116.48, QED 0.19
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3c(=O)n2CCc2ccncc2)cc1
InChIKey: LYGGSNRQNCFMMA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 370.46, ALogP 3.77, HBA 5, HBD 0, PSA 51.02, QED 0.54
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: SODILGGAOBCWFX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 408.33, ALogP 3.55, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3c(Cl)cccc3c1=O)CC2
InChIKey: WZJWHWWXGMIEGQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 519.05, ALogP 4.86, HBA 7, HBD 0, PSA 59.83, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccccc3)nc3ccccc3c1=O)CC2
InChIKey: YNBCNARTMALJEM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.53, ALogP 4.14, HBA 6, HBD 0, PSA 56.59, QED 0.45
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(F)c1)CC(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ZWHGWUJFPYMQHK-QTQRRKOQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 623.77, ALogP 6.76, HBA 4, HBD 4, PSA 107.53, QED 0.1
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccnc2ccccc12
InChIKey: QCJZXZBQQQGNOA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 457.41, ALogP 4.87, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1.O=C(O)C(F)(F)F
InChIKey: ORRXZQWFHNJPPJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.55, ALogP 3.03, HBA 6, HBD 4, PSA 156.95, QED 0.25
Compound (SMILES): N=C(N)c1cccc(-n2nccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: VDUORXJJOBCQHW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 460.52, ALogP 2.72, HBA 6, HBD 4, PSA 156.95, QED 0.26
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1c[nH]c2ccccc12
InChIKey: SUMKBFVXRDCDIJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: WIYPXJWKJSYBKF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3c(=O)n2CC2CCCCC2)cc1
InChIKey: SULCAFYSBWZKFE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.49, ALogP 4.71, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1[nH]nc2ccccc12
InChIKey: UXCGLFHPAUUQAA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 446.38, ALogP 4.2, HBA 4, HBD 2, PSA 64.26, QED 0.53
Compound (SMILES): CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCN
InChIKey: QVOGBBWMRBXMPM-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2c1
InChIKey: DTWIWINSMXUYHB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 456.42, ALogP 5.48, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIKey: HWEXTFVHGUUGHA-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.64, ALogP 3.13, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN
InChIKey: YKCMCIWNASWOOP-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCCNCCN
InChIKey: KUDFYAJTEPHREW-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCNCCCCCN
InChIKey: HZZMUVQZHXBSFB-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3cccc4ccccc34)CC2)c1
InChIKey: CQGCCVPXYLTEHT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56