lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)Cc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: BPGHLWBCMKPPRG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 392.5, ALogP 3.35, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): CCCC(=O)Oc1ccc(COCC#CCN2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1C(=O)NCN[C@H]1CC(OC2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O
InChIKey: WLZCINFVVNITPX-ZJLMMONESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1140.09
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)NC(C(N)=O)C(C)C
InChIKey: GFBIHUKLZZRSGS-JXZWHPKUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 540.66, ALogP 2.04, HBA 6, HBD 5, PSA 159.85, QED 0.25
Compound (SMILES): CNC(=O)COC(=O)[C@H](CCSC)/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ILSUJVNJNRRPAI-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 434.57, ALogP 0.44, HBA 7, HBD 4, PSA 139.95, QED 0.19
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(Cl)cc1C#N.O=C(O)C(F)(F)F
InChIKey: JBPGQLHIQCEXIO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.91, ALogP 4.63, HBA 5, HBD 1, PSA 72.26, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(CS(C)(=O)=O)cc3)n2)cc1
InChIKey: KEVIBYPXNNBPSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.56, ALogP 3.67, HBA 7, HBD 3, PSA 116.32, QED 0.48
Compound (SMILES): CC(C)CNCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)CCN)CC2)CCCCC1
InChIKey: HRUGHSBBBLMWIT-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 540.58, ALogP 3.46, HBA 5, HBD 3, PSA 90.7, QED 0.4
Compound (SMILES): CC(C)(C)CCNCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)CCN)CC2)CCCCC1
InChIKey: IMSQSUXVHNQJOE-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 568.63, ALogP 4.24, HBA 5, HBD 3, PSA 90.7, QED 0.35
Compound (SMILES): CC(NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1)C(=O)O
InChIKey: YKCHBOMSVGFEOO-DHZHZOJOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43184
Assay: Inhibition of A disintegrin and metalloprotease domain 12 (ADAM12) binding in cell based assay
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 318.29, ALogP 1.23, HBA 5, HBD 3, PSA 121.78, QED 0.69
Compound (SMILES): CC(NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1)C(=O)O
InChIKey: LMCQTXGETVCEFF-XYOKQWHBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43184
Assay: Inhibition of A disintegrin and metalloprotease domain 12 (ADAM12) binding in cell based assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 486.12, ALogP 3.16, HBA 4, HBD 3, PSA 108.64, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cc(OC)ccc21
InChIKey: KAEIAXBIPNJXCJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 259.27, ALogP 1.7, HBA 7, HBD 1, PSA 91.99, QED 0.77
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccccc4)N3C2=O)cc1C(F)(F)F
InChIKey: VCKCSTNIXSJIQO-RYQLBKOJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 440.38, ALogP 3.01, HBA 4, HBD 0, PSA 84.72, QED 0.67
Compound (SMILES): O=C(c1ccncc1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21
InChIKey: NULLMYNWZQLJGN-HXUWFJFHSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Compound was tested for inhibition of tubulin polymerisation
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 448.5, ALogP 2.74, HBA 5, HBD 1, PSA 99.68, QED 0.66
Compound (SMILES): CN(c1ccc(N/C(S)=N/c2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIKey: RJINUSFBYKYLTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 518.67, ALogP 5.56, HBA 7, HBD 3, PSA 99.58, QED 0.16
Compound (SMILES): CCCCNc1cc(C)nc2c1NC(=O)CN2c1ccc(OC)cc1Cl.O=C(O)C(F)(F)F
InChIKey: PGKYRFJCGUSSLR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.87, ALogP 4.35, HBA 5, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1
InChIKey: WNRXBLJWAZTUIA-UXHICEINSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.61, ALogP 3.63, HBA 4, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(N(C)C)cc4)s3)C2)C1
InChIKey: GCJQKHPYEIAUHD-RTWAWAEBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.66, ALogP 3.38, HBA 5, HBD 0, PSA 50.34, QED 0.67
Compound (SMILES): Cc1cc(N2CCOCC2)c2c(n1)N(c1ccc(C(C)C)cc1Br)CC(=O)N2
InChIKey: QIQOVXWOBVJVCD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.36, ALogP 4.2, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3cccc4ccccc34)c(OC)c2)s1
InChIKey: LDJXXXIGJUMYDF-DEDYPNTBSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 470.55, ALogP 5.39, HBA 7, HBD 1, PSA 97.13, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(N)=O)C(O)CC(C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
InChIKey: DQXOEAIECZJQPM-KSCVNIMXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity towards Beta-secretase determined using continuum electrostatics solvation
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 662.83, ALogP 1.24, HBA 8, HBD 7, PSA 218.05, QED 0.12
Compound (SMILES): CSCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: OTAKXFOXYSLTCG-MRTJMDALSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity towards Beta-secretase determined using continuum electrostatics solvation
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 722.01, ALogP 4.15, HBA 8, HBD 6, PSA 174.96, QED 0.12
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(SC)s2)ccc1OCCOc1c(C)cccc1C
InChIKey: WIHPSBMCRONWBI-LDADJPATSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 496.61, ALogP 4.89, HBA 9, HBD 1, PSA 106.36, QED 0.14
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nncs2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: GQVYMUVVHWHJRA-MKMNVTDBSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 528.43, ALogP 5.71, HBA 7, HBD 1, PSA 97.13, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@]1(C)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIKey: BOROTNFLIVKJEO-ZQGRQUNCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.42, ALogP 3.5, HBA 5, HBD 0, PSA 93.95, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)c(C)c1
InChIKey: IFEYOUAEYYSZDQ-MOPGFXCFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.64, ALogP 3.63, HBA 5, HBD 0, PSA 56.33, QED 0.67
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(CN3CCC(N)CC3)c21
InChIKey: RIIWRNOHHWZXLR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 342.41, ALogP 1.01, HBA 9, HBD 2, PSA 124.91, QED 0.72
Compound (SMILES): Nc1nonc1-c1nc2cnccc2n1C1CCNCC1
InChIKey: JHHDUQGFQIIKHK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 285.31, ALogP 0.99, HBA 8, HBD 2, PSA 107.68, QED 0.72
Compound (SMILES): CCCC(N)n1c(-c2nonc2N)nc2cnccc21
InChIKey: NGUQJKJZOLEZER-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 273.3, ALogP 1.32, HBA 8, HBD 2, PSA 121.67, QED 0.73
Compound (SMILES): O=C(NC1CCN(C/C=C/c2ccccc2)CC1)c1cscn1
InChIKey: JQZYIQABNVGNSK-QPJJXVBHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 327.45, ALogP 3.05, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CC(=O)c1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)s1
InChIKey: UVIYWUMEUVYSCA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase (DNA-PK) at 0.5 uM
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.42, ALogP 3.56, HBA 6, HBD 0, PSA 59.75, QED 0.67
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cc4ccccc4s3)cccc12
InChIKey: UVPQXOBIDAMUCU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase (DNA-PK) at 0.5 uM
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.44, ALogP 4.51, HBA 5, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIKey: DIZZCQNEYVDBTK-QEJZJMRPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 436.39, ALogP 3.11, HBA 5, HBD 0, PSA 93.95, QED 0.63
Compound (SMILES): CN(C)CCc1cn(Cc2ccccc2)c2ccccc12
InChIKey: QBWKAYAFIXQNCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5-hydroxytryptamine 6 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 278.4, ALogP 3.79, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(S(C)(=O)=O)cc4)s3)C2)C1
InChIKey: FVRXHJBKRKPUTR-MOPGFXCFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 504.68, ALogP 2.72, HBA 6, HBD 0, PSA 81.24, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2ccc(F)cc2)s1
InChIKey: DSGPTZDUUPJDBF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against mouse NPY5 receptor at 1 um
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 433.53, ALogP 3.6, HBA 6, HBD 2, PSA 88.16, QED 0.4
Compound (SMILES): CCN(Cc1ccco1)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1Br
InChIKey: NYZRYJPGNDZZEO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 483.41, ALogP 5.99, HBA 5, HBD 1, PSA 61.61, QED 0.47
Compound (SMILES): CC(C)C(NC(=O)CC[C@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
InChIKey: ANRSVAQZADUCGP-HFCFLWKCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 421.54, ALogP 1.89, HBA 5, HBD 4, PSA 130.75, QED 0.46
Compound (SMILES): CNC(=O)COc1ccc(COC(=O)[C@H](C)/N=C(\S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZRMHSSFCCBYNHY-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.57, ALogP 1.29, HBA 7, HBD 4, PSA 149.18, QED 0.18
Compound (SMILES): CCN(c1cc(C)nc2c1NC(=O)CN2c1cc(F)c(OC)cc1Cl)C(C)C
InChIKey: DZXRTFDRCBHMEB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 406.89, ALogP 4.52, HBA 5, HBD 1, PSA 57.7, QED 0.79
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(OC)nc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QKFCODODVNHJRU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 383.5, ALogP 3.82, HBA 6, HBD 1, PSA 70.59, QED 0.78
Compound (SMILES): CC(C)C[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)NC(C(N)=O)C(C)C
InChIKey: VOSUPDOPDSAAPZ-RXZHLATDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 582.74, ALogP 3.07, HBA 6, HBD 5, PSA 159.85, QED 0.2
Compound (SMILES): CNC(=O)COC(=O)[C@@H]1CCCN1/C(S)=N\c1ccc(S(N)(=O)=O)cc1
InChIKey: PCOJHVBDFPDKPE-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 400.48, ALogP 0, HBA 6, HBD 3, PSA 131.16, QED 0.28
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIKey: AIGAZQPHXLWMOJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.29, ALogP 4.1, HBA 3, HBD 0, PSA 47.28, QED 0.58
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: HYXITZLLTYIPOF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.35, ALogP 4.25, HBA 3, HBD 0, PSA 47.28, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)c(Cl)c1
InChIKey: DRDLRRVMXCWHEK-MSOLQXFVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 475.06, ALogP 4.28, HBA 4, HBD 0, PSA 47.1, QED 0.66
Compound (SMILES): Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4CC(c5cccs5)NC4=O)ccc32)cc1
InChIKey: YXNNLTNWJBFEOJ-UHFFFAOYSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Compound was tested for inhibition of tubulin polymerisation
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 468.56, ALogP 2.99, HBA 6, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): CN1CCC[C@H]1Cn1cc(Cc2ccccc2)c2ccccc21.O=C(O)C(=O)O
InChIKey: STIGRNOVZGJGCF-FYZYNONXSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against h5-HT6 receptor transiently expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 304.44, ALogP 4.33, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): COc1ccc(CNC(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: HWCRQVASHGCJGT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 397.48, ALogP 2.89, HBA 5, HBD 2, PSA 72.06, QED 0.78
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3ccc(F)cc3)CCCCC2)CC1
InChIKey: DZCFKLBWYDNKQP-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 592.59, ALogP 4.15, HBA 5, HBD 3, PSA 90.7, QED 0.37
Compound (SMILES): N#Cc1ccc(CNCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1
InChIKey: HTLWIETVTQBSTB-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 599.61, ALogP 3.88, HBA 6, HBD 3, PSA 114.49, QED 0.36
Compound (SMILES): CN(C)c1ccc(CNCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1
InChIKey: INQFUVMPZQYCAO-GDLZYMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 617.67, ALogP 4.07, HBA 6, HBD 3, PSA 93.94, QED 0.33
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3ccc(C(F)(F)F)cc3)CCCCC2)CC1
InChIKey: PEHMDIOACYXOTM-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 642.59, ALogP 5.03, HBA 5, HBD 3, PSA 90.7, QED 0.32
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3ccc(OC(F)(F)F)cc3)CCCCC2)CC1
InChIKey: CTVSTRAAFFMGQH-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 658.59, ALogP 4.91, HBA 6, HBD 3, PSA 99.93, QED 0.3
Compound (SMILES): CN1CC[C@H](N(C)C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)s3)C2)C1
InChIKey: XNCXMOJZOJYPBA-RBUKOAKNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 494.58, ALogP 4.34, HBA 4, HBD 0, PSA 47.1, QED 0.64
Compound (SMILES): COc1cccc(C(=O)NC2CCN(C/C=C/c3ccccc3)CC2)c1
InChIKey: IIQHACZKWUUHQU-RMKNXTFCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.46, ALogP 3.6, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: KXBNSOIMMVFGPK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.53, ALogP 4.41, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3)CCCCC2)CC1
InChIKey: CGKUTBSWLCOVOW-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 623.02, ALogP 4.3, HBA 5, HBD 3, PSA 107.77, QED 0.37
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)c3ccc(Br)cc3)CCCCC2)CC1
InChIKey: GTOCQEZVOHHFJA-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 667.48, ALogP 4.41, HBA 5, HBD 3, PSA 107.77, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1
InChIKey: OMEPENINJNEJNC-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 618.61, ALogP 3.66, HBA 6, HBD 3, PSA 117, QED 0.35
Compound (SMILES): COc1ccccc1C(=O)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)CCN)CC2)CCCCC1
InChIKey: GPICGWHLQCOQQJ-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 618.61, ALogP 3.66, HBA 6, HBD 3, PSA 117, QED 0.35
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)c3ccc(OC(F)(F)F)cc3)CCCCC2)CC1
InChIKey: PHDZAKCPWCXBFC-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 672.58, ALogP 4.55, HBA 6, HBD 3, PSA 117, QED 0.32
Compound (SMILES): CCn1c(-c2nonc2N)nc2cc(CO)ccc21
InChIKey: YDKHBUQEWJCPCG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 259.27, ALogP 1.18, HBA 7, HBD 2, PSA 102.99, QED 0.73
Compound (SMILES): CCCCc1ccc(C(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)N32)cc1
InChIKey: UIBMSFSVOATJPP-ILWGZMRPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 496.49, ALogP 4.35, HBA 4, HBD 0, PSA 84.72, QED 0.58
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])o1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21
InChIKey: QWVIZFJAXJJUKO-QGZVFWFLSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Compound was tested for inhibition of tubulin polymerisation
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.47, ALogP 2.85, HBA 7, HBD 1, PSA 143.07, QED 0.43
Compound (SMILES): CN(c1ccc(NC(=N)Nc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIKey: WTTQMMJLQSHYGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 501.62, ALogP 4.99, HBA 7, HBD 4, PSA 123.1, QED 0.2
Compound (SMILES): CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIKey: YASZGQQVIQVOFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 588.59, ALogP 6.33, HBA 7, HBD 3, PSA 116.32, QED 0.21
Compound (SMILES): CC(C)C(NC(=O)[C@H](C)C[C@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
InChIKey: PPPSLCWYJCGPKR-IZIZEDOESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.57, ALogP 2.14, HBA 5, HBD 4, PSA 130.75, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCSCC(=O)O
InChIKey: IPBCWPPBAWQYOO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 288.5, ALogP 5.51, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)C2)C1
InChIKey: DSXAGGWSCJPQSH-MOPGFXCFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 494.58, ALogP 4.34, HBA 4, HBD 0, PSA 47.1, QED 0.64
Compound (SMILES): CN1C[C@H]2CC[C@@H]1[C@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-HOLBEBDISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 4 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CN1C[C@H]2CC[C@@H]1[C@@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-BENTYHEHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 4 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CCn1c(-c2nonc2N)nc2cc(F)ccc21
InChIKey: NUTGASVSNUNYIX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 247.23, ALogP 1.83, HBA 6, HBD 1, PSA 82.76, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(Cl)nccc21
InChIKey: RJISHCGFVVHFRB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 264.68, ALogP 1.74, HBA 7, HBD 1, PSA 95.65, QED 0.71
Compound (SMILES): CCc1nccc2c1nc(-c1nonc1N)n2CC
InChIKey: GMCZGAWPMLORCQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 258.29, ALogP 1.65, HBA 7, HBD 1, PSA 95.65, QED 0.77
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3oc3ccccc34)cccc12
InChIKey: LEWYWLXLBNVBFP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase (DNA-PK) at 0.5 uM
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.43, ALogP 5.2, HBA 5, HBD 0, PSA 55.82, QED 0.41
Compound (SMILES): CN(c1ccc(NC(=O)NC2CCCC2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIKey: RSSJHZLDWXRKKG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 494.62, ALogP 4.6, HBA 7, HBD 3, PSA 116.32, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21
InChIKey: YBKVFRWWSSDFHO-UYHISHBKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.44, ALogP 3.28, HBA 6, HBD 0, PSA 113.3, QED 0.4
Compound (SMILES): Cl.NCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: SVMKVYMGTWVYQV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed as prevention of generation of oligonucleotide with free 3'-phosphate after 15 mins by PAGE analysis
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 290.32, ALogP 2.17, HBA 4, HBD 1, PSA 65.09, QED 0.62
Compound (SMILES): CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(F)cc3C(F)(F)F)c(OC)c2)s1
InChIKey: UYBHBHMTTKXMDG-OVCLIPMQSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 506.48, ALogP 5.39, HBA 7, HBD 1, PSA 97.13, QED 0.25
Compound (SMILES): CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(F)cc4)s3)C2)C1
InChIKey: GEZGMQPNQJTYSI-MOPGFXCFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 444.58, ALogP 3.46, HBA 4, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): Cc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)s1
InChIKey: WSZRBYPVRMTROP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against mouse NPY5 receptor at 1 um
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 517.98, ALogP 5.14, HBA 6, HBD 2, PSA 88.16, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: HQRXSCRNSOFDNU-PELGVBSDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity towards Beta-secretase determined using continuum electrostatics solvation
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 739.98, ALogP 2.44, HBA 9, HBD 6, PSA 209.1, QED 0.12
Compound (SMILES): CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCCOc3c(C)cccc3C)c(OC)c2)s1
InChIKey: WCQXEZWPZDDRRE-CPNJWEJPSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.57, ALogP 4.73, HBA 8, HBD 1, PSA 106.36, QED 0.26
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@@H]3CCN(C)C3)C2)s1
InChIKey: KQXXPMJLPKLSLI-MOPGFXCFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.61, ALogP 3.63, HBA 4, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1
InChIKey: IYQKJRWEYSXYFK-RTWAWAEBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 484.67, ALogP 4.1, HBA 5, HBD 0, PSA 56.33, QED 0.62
Compound (SMILES): CSCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(CC(C)C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: LNMPJCHUUOFABS-ZAZVSLDYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity towards Beta-secretase determined using continuum electrostatics solvation
Measurement: Ki = 10491 nM (pChEMBL 4.980000019073486)
Descriptors: MW 764.09, ALogP 5.18, HBA 8, HBD 6, PSA 174.96, QED 0.09
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: LBBPJNWJEYJGRW-QHCPKHFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 506.58, ALogP 5.13, HBA 5, HBD 3, PSA 125.71, QED 0.29
Compound (SMILES): CCn1c(-c2c(N)nn(C)c2C)nc2cnccc21
InChIKey: IWHBDAYTKJCLKZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 256.31, ALogP 1.74, HBA 6, HBD 1, PSA 74.55, QED 0.76
Compound (SMILES): COc1cc(F)c(C(=S)c2c(N)nc3ccc(C(=O)c4c(F)cccc4F)cn23)c(F)c1
InChIKey: TXYDVOWCSZIRIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 459.42, ALogP 4.48, HBA 6, HBD 1, PSA 69.62, QED 0.27
Compound (SMILES): CN(c1ccc(NC(=O)Nc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIKey: NJVJUCVNZRPMBF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 502.6, ALogP 5.18, HBA 7, HBD 3, PSA 116.32, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(C/C=C/c2ccccc2)CC1
InChIKey: HQNQUYJMHCNZLQ-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 3.52, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=C(Cc1ccccc1Br)NC1CCN(C/C=C/c2ccccc2)CC1
InChIKey: PNCFRLDQNCNRED-RMKNXTFCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.36, ALogP 4.29, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CCn1c(-c2nonc2N)nc2ccc(O)cc21
InChIKey: LRXLONKRSLPAEJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 245.24, ALogP 1.39, HBA 7, HBD 2, PSA 102.99, QED 0.71
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnccc21
InChIKey: UGHABJRZQKZAHP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 230.23, ALogP 1.08, HBA 7, HBD 1, PSA 95.65, QED 0.71
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(Oc3ccccc3)nccc21
InChIKey: IDWNTTNNMPLDJW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.33, ALogP 2.88, HBA 8, HBD 1, PSA 104.88, QED 0.62
Compound (SMILES): CCCCc1ccc(C(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)cc4)C(=O)N32)cc1
InChIKey: AEGJLHDLWLYTIT-FDFHNCONSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 428.49, ALogP 3.33, HBA 4, HBD 0, PSA 84.72, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21
InChIKey: UKLKPZNKVAWYFO-OAQYLSRUSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Compound was tested for inhibition of tubulin polymerisation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.58, ALogP 3.55, HBA 4, HBD 2, PSA 98.82, QED 0.72
Compound (SMILES): CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCCOc3c(C)cccc3C)c(OC)c2)o1
InChIKey: GMBVVPSXRBBTLZ-CPNJWEJPSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 462.51, ALogP 4.26, HBA 8, HBD 1, PSA 119.5, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: GCTZZMBHJPBNMT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 374.51, ALogP 3.21, HBA 3, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): CCC(CC)Nc1cc(C)nc2c1NC(=O)CN2c1ccc(Cl)cc1Cl.O=C(O)C(F)(F)F
InChIKey: HOBKGMUZMTZPQP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.32, ALogP 5.39, HBA 4, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccccc1Br
InChIKey: SNAFYADXBXWJBH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.35, ALogP 4.87, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(-c3ccccc3)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: CKZLGKCFMHKADP-YBFXNURJSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 604.53, ALogP 7.38, HBA 7, HBD 1, PSA 97.13, QED 0.13
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C#N)cc1Cl
InChIKey: UAXGEDSQRRKJGF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 397.91, ALogP 4.63, HBA 5, HBD 1, PSA 72.26, QED 0.77
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(OC)nc1OC
InChIKey: HVEZDGRGPISTDT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 399.5, ALogP 3.52, HBA 7, HBD 1, PSA 79.82, QED 0.73
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)ccc1OCCOc1c(C)cccc1C
InChIKey: IYSYAUTZZNRLBZ-JJIBRWJFSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 569.69, ALogP 5.9, HBA 9, HBD 1, PSA 109.6, QED 0.14
Compound (SMILES): CCn1c(-c2nonc2NC(C)=O)nc2cnccc21
InChIKey: GKQDHDUSOFVPIK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 5097 nM (pChEMBL 5.289999961853027)
Descriptors: MW 272.27, ALogP 1.46, HBA 7, HBD 1, PSA 98.73, QED 0.77
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(Br)c21
InChIKey: FNMHGQSBPQSGMV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 309.13, ALogP 1.85, HBA 7, HBD 1, PSA 95.65, QED 0.78
Compound (SMILES): O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: LEOQRHVIGGSPFU-OZVVPTBGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.28, ALogP 3.15, HBA 4, HBD 0, PSA 80.52, QED 0.46
Compound (SMILES): Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)cc2)C(=O)O)cc1
InChIKey: BMQHLQSJYWHFHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity for human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 547.65, ALogP 7.71, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): COc1cccc(-c2ccc(CC(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)c1
InChIKey: IYYOXVFZICYJPU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.56, ALogP 4.41, HBA 5, HBD 1, PSA 60.03, QED 0.57
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)c3cccs3)CCCCC2)CC1
InChIKey: WNAPUNASNPLERA-HSZRJFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 594.61, ALogP 3.71, HBA 6, HBD 3, PSA 107.77, QED 0.39
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)C3=CNCC=C3)CCCCC2)CC1
InChIKey: ZDBJYKUEQIMUKL-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 591.58, ALogP 2.38, HBA 6, HBD 4, PSA 119.8, QED 0.33
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: HHHGGOMKUAYOJZ-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 602.61, ALogP 3.58, HBA 5, HBD 3, PSA 107.77, QED 0.36
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)Cc3ccc(F)cc3)CCCCC2)CC1
InChIKey: LDJVXMVFFDHZCY-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 620.6, ALogP 3.71, HBA 5, HBD 3, PSA 107.77, QED 0.36