lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(N)(P(=O)(O)O)P(=O)(O)O
InChIKey: SAJOHMPTNBCJQU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory concentration against Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS)
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 261.15, ALogP 0.53, HBA 3, HBD 5, PSA 141.08, QED 0.35
Compound (SMILES): CCCCCCC(N)(P(=O)(O)O)P(=O)(O)O
InChIKey: SSMOTYFKYJXQDZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory concentration against Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS)
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.18, ALogP 0.92, HBA 3, HBD 5, PSA 141.08, QED 0.34
Compound (SMILES): COc1cccc(CC(=O)N2CCC(C)c3cccc(CCN4CCN(c5nsc6ccccc56)CC4)c32)c1
InChIKey: LHFSUAZTBWHHAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.73, ALogP 5.75, HBA 6, HBD 0, PSA 48.91, QED 0.3
Compound (SMILES): Oc1cccc2c1C1CNCC2C1
InChIKey: ANRLNJBNAWGUKQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 175.23, ALogP 1.57, HBA 2, HBD 2, PSA 32.26, QED 0.63
Compound (SMILES): c1ccc(-c2cccc3c2C2CNCC3C2)cc1
InChIKey: WXTSGZNDVZORJW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 235.33, ALogP 3.53, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC#COc1ccc(S(=O)(=O)CCC(=O)NO)cc1
InChIKey: IETDRXSCKOACTP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 283.31, ALogP 0.72, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): O=C(c1nc(-c2c[nH]c3cc(Br)ccc23)c[nH]1)c1c[nH]c2cc(O)ccc12
InChIKey: YHGQVXFIJGWOFP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was tested for its binding affinity towards CHO cells expressing human Alpha-1a adrenergic receptor by displacing [125I]HEAT (2-beta-(4-hydroxyphenyl)-ethylaminomethyltetralone)
Measurement: Ki = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.25, ALogP 4.74, HBA 3, HBD 4, PSA 97.56, QED 0.32
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc(Br)ccc4o3)cc2)cc1)C(=O)O
InChIKey: YHEMJEYZYLVDRO-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 571.45, ALogP 5.5, HBA 5, HBD 3, PSA 125.71, QED 0.26
Compound (SMILES): COc1c(Br)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc12
InChIKey: DCSURGDKZBMZEV-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 601.48, ALogP 5.51, HBA 6, HBD 3, PSA 134.94, QED 0.23
Compound (SMILES): COc1c(Br)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: HHHAELOQIYTSIY-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 615.5, ALogP 5.82, HBA 6, HBD 3, PSA 134.94, QED 0.22
Compound (SMILES): COc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: GXOXVMQTJCQLGA-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 536.61, ALogP 5.06, HBA 6, HBD 3, PSA 134.94, QED 0.27
Compound (SMILES): O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)NO
InChIKey: NOELKUBXWDTLKR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 285.3, ALogP 2.95, HBA 4, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): CCCCOc1ccc(C(=O)NCC(=O)NO)cc1
InChIKey: BFVCLRFRELSADQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 266.3, ALogP 1.1, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(C(F)(F)F)cc1)NO
InChIKey: IOWZZRHZILTYFD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 297.25, ALogP 1.37, HBA 4, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2ccc(Br)cc12
InChIKey: GXFNBOPPVZGKBI-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 585.48, ALogP 5.81, HBA 5, HBD 3, PSA 125.71, QED 0.24
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIKey: QMJIUHKQZQSTQO-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 506.58, ALogP 5.05, HBA 5, HBD 3, PSA 125.71, QED 0.31
Compound (SMILES): O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)NO
InChIKey: LTLMYDNDWWYNAR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 262.19, ALogP 0.94, HBA 3, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): CCc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIKey: LUACGTLZVKVKKY-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 520.61, ALogP 5.3, HBA 5, HBD 3, PSA 125.71, QED 0.27
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4ccccc4c3-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: SKYVAYDFIWVHPU-LJAQVGFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 568.65, ALogP 6.41, HBA 5, HBD 3, PSA 125.71, QED 0.19
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: HJFONKSERLWIGE-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 492.55, ALogP 4.74, HBA 5, HBD 3, PSA 125.71, QED 0.33
Compound (SMILES): O=C1CC=C2C=CC=C(S(=O)(=O)CCC(=O)NO)N2C1
InChIKey: KAGGQEOHSJHGCG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 298.32, ALogP -0.13, HBA 6, HBD 2, PSA 103.78, QED 0.55
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIKey: QMJIUHKQZQSTQO-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 506.58, ALogP 5.05, HBA 5, HBD 3, PSA 125.71, QED 0.31
Compound (SMILES): COc1c(Br)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: HHHAELOQIYTSIY-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 615.5, ALogP 5.82, HBA 6, HBD 3, PSA 134.94, QED 0.22
Compound (SMILES): COc1c(I)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: LSKSBHBGNRQEFN-DEOSSOPVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 662.5, ALogP 5.66, HBA 6, HBD 3, PSA 134.94, QED 0.2
Compound (SMILES): COc1c(Cl)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: IRPQGYYABIPNQJ-DEOSSOPVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 571.05, ALogP 5.71, HBA 6, HBD 3, PSA 134.94, QED 0.23
Compound (SMILES): COc1c(CO)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: HAWUDCIVXQTNAF-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 566.63, ALogP 4.55, HBA 7, HBD 4, PSA 155.17, QED 0.22
Compound (SMILES): COc1c(C)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: PYNQNWZHEDOQHX-VWLOTQADSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 550.63, ALogP 5.37, HBA 6, HBD 3, PSA 134.94, QED 0.26
Compound (SMILES): COc1c(C#N)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: WXPUJRINFGPEGC-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 561.62, ALogP 4.93, HBA 7, HBD 3, PSA 158.73, QED 0.26
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1OC
InChIKey: LRMGKWDRORXPRE-SANMLTNESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 564.66, ALogP 5.62, HBA 6, HBD 3, PSA 134.94, QED 0.23
Compound (SMILES): CC(=O)c1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1O
InChIKey: XTRLBSLKNQZDBD-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 564.62, ALogP 4.96, HBA 7, HBD 4, PSA 163.01, QED 0.21
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1O
InChIKey: USIMDPVZFWUXPH-VWLOTQADSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 550.63, ALogP 5.32, HBA 6, HBD 4, PSA 145.94, QED 0.22
Compound (SMILES): O=C1CC=C2C=CC=C(C(=O)NCC(=O)NO)N2C1
InChIKey: UUBHICMMWXWXCP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 263.25, ALogP -0.78, HBA 5, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1OCc1ccccc1
InChIKey: RPOIZUWTBLHTNU-YTTGMZPUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 640.76, ALogP 7.19, HBA 6, HBD 3, PSA 134.94, QED 0.13
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1OC(C)C
InChIKey: HOXYEQZQHOZJQN-NDEPHWFRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 592.71, ALogP 6.4, HBA 6, HBD 3, PSA 134.94, QED 0.18
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2ccc(Cl)c(OC(C)C)c12
InChIKey: FXZROVPZUUATHR-SANMLTNESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 599.11, ALogP 6.49, HBA 6, HBD 3, PSA 134.94, QED 0.19
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: WHHAEBOHMHRZGW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 302.35, ALogP 0.65, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): CC#COc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: AUKUZIAYQVAKKD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 284.29, ALogP -0.17, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)NO
InChIKey: JTDHUKBROBRNMQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 298.24, ALogP 0.49, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChIKey: KAATUXNTWXVJKI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.3, ALogP 6.18, HBA 4, HBD 0, PSA 59.32, QED 0.53
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: JBKVEXAXVMNEDW-SMSRQLSASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation mediated by human Melanocortin 4 receptor in HEK293 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 849.05, ALogP 2.47, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@@H](c2ccccc2)CC1
InChIKey: JBKVEXAXVMNEDW-CGRCDDJQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation mediated by human Melanocortin 4 receptor in HEK293 cells
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 849.05, ALogP 2.47, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CCCCOc1ccc(C(=O)CCC(=O)NO)cc1
InChIKey: SFIUVAFWSBUQJK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 265.31, ALogP 2.33, HBA 4, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2ccc(C)cc2)CC1
InChIKey: PVOVPOJMUNAGNN-HLFIXMOESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation mediated by human Melanocortin 4 receptor in HEK293 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 863.08, ALogP 2.77, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2ccc(Cl)cc2)CC1
InChIKey: WMGYEIBNNLSEIF-XYPXSHIHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation mediated by human Melanocortin 4 receptor in HEK293 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 883.49, ALogP 3.12, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2ccc(OC)cc2)CC1
InChIKey: HATSTAIFNCNBQX-HJSAOWLZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation mediated by human Melanocortin 4 receptor in HEK293 cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 879.08, ALogP 2.47, HBA 8, HBD 9, PSA 278.01, QED 0.03
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2ccc(OCC)cc2)CC1
InChIKey: IXBPYDICUDRBDG-BITBMUDFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation mediated by human Melanocortin 4 receptor in HEK293 cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 893.1, ALogP 2.86, HBA 8, HBD 9, PSA 278.01, QED 0.03
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2ccc(OC(C)C)cc2)CC1
InChIKey: YZSCOWNDQDGJBY-RAUDBGMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation mediated by human Melanocortin 4 receptor in HEK293 cells
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 907.13, ALogP 3.25, HBA 8, HBD 9, PSA 278.01, QED 0.03
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2ccc(O)cc2)CC1
InChIKey: SNFSRZVKXJPBQM-XYPXSHIHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation mediated by human Melanocortin 4 receptor in HEK293 cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 865.05, ALogP 2.17, HBA 8, HBD 10, PSA 289.01, QED 0.03
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2cccc(OC)c2)CC1
InChIKey: PVRLVOHGLYMZLN-GXFFPEOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation mediated by human Melanocortin 4 receptor in HEK293 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 879.08, ALogP 2.47, HBA 8, HBD 9, PSA 278.01, QED 0.03
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2cc(CCC)cc(CCC)c2)CC1
InChIKey: HURJNGZLWSCYSV-TUPZJJEMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for cAMP accumulation mediated by human Melanocortin 1 receptor in HEK293 cells
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 933.21, ALogP 4.37, HBA 7, HBD 9, PSA 268.78, QED 0.02
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: SQIYQDCUCZBAPA-PUJLGNJVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation mediated by human Melanocortin 4 receptor in HEK293 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 792, ALogP 3.35, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](c2ccccc2)CC1
InChIKey: IEDHIIRPKOOLHF-ONALLGOCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation mediated by human Melanocortin 4 receptor in HEK293 cells
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 749.92, ALogP 2.04, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): O=C1CC=C2C=CC=C(S(=O)(=O)NCC(=O)NO)N2C1
InChIKey: JQWAMSPPHCZBMQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 299.31, ALogP -1.02, HBA 6, HBD 3, PSA 115.81, QED 0.45
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)CCC(=O)NO)cc1
InChIKey: JJDYQUFDWSQICW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 301.36, ALogP 1.53, HBA 5, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): O=C(CCC(=O)c1ccc(C(F)(F)F)cc1)NO
InChIKey: PUMIZAOKQSLDEL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 261.2, ALogP 2.17, HBA 3, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): O=C1CC=C2C=CC=C(C(=O)CCC(=O)NO)N2C1
InChIKey: DHFXOQXADTWRGT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 262.26, ALogP 0.45, HBA 5, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cccc(C)c2)cc1
InChIKey: HSTFVUZEQVDZLE-NDEPHWFRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.6, ALogP 4.73, HBA 4, HBD 3, PSA 79.46, QED 0.29
Compound (SMILES): O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)NO
InChIKey: NBSITGWGPCATOG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 286.29, ALogP 1.71, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): CN1CCN(C(CNS(C)(=O)=O)c2ccccc2F)CC1
InChIKey: UUPLDJVUSGGPIH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 315.41, ALogP 0.66, HBA 4, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): O=C(CCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1)NO
InChIKey: VKPDJMVPQJDZNV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.74, ALogP 3.6, HBA 4, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): CC(=O)NCC(c1ccccc1F)N1CCN(C)CC1
InChIKey: XJSRAYPJLTYAPB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 279.36, ALogP 1.25, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)c2cccc(C)c2)cc1
InChIKey: AILYNURCKULGFG-SANMLTNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 470.57, ALogP 4.05, HBA 4, HBD 4, PSA 95.25, QED 0.26
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1)NO
InChIKey: WYHLNOVSWIQGEX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.79, ALogP 1.92, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): CCN(CC(c1ccccc1F)N1CCN(C)CC1)C(=O)OC
InChIKey: ZFXUNJVJCCZXPN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.41, ALogP 2.2, HBA 4, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): CCN(CC(c1ccccc1F)N1CCN(C)CC1)S(C)(=O)=O
InChIKey: UDZAGQOFFGKFOJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.47, ALogP 1.4, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CCN(CC(c1ccccc1F)N1CCN(C)CC1)C(C)=O
InChIKey: IXSYLZYJKWGCBW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 307.41, ALogP 1.98, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: JIGWIVHIAMISDT-PMERELPUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 507.63, ALogP 5.24, HBA 4, HBD 3, PSA 79.46, QED 0.24
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1F)N1CCN(C)CC1
InChIKey: IZJOIWNEXHYNFE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 307.41, ALogP 1.98, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CCN(CC)C[C@H](c1ccccc1)N1CCN(C)CC1
InChIKey: QZHZKQMPXMKFSY-QGZVFWFLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 275.44, ALogP 2.32, HBA 3, HBD 0, PSA 9.72, QED 0.79
Compound (SMILES): CCN(CC)C[C@@H](c1ccccc1)N1CCN(C)CC1
InChIKey: QZHZKQMPXMKFSY-KRWDZBQOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 275.44, ALogP 2.32, HBA 3, HBD 0, PSA 9.72, QED 0.79
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)c2cccc(C)c2)cc1
InChIKey: XSNHMLRAMNDWFZ-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 521.49, ALogP 4.27, HBA 4, HBD 3, PSA 79.46, QED 0.16
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Oc2ccncc2)cc1)NO
InChIKey: UEJZLOASOVYAQI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 322.34, ALogP 1.54, HBA 6, HBD 2, PSA 105.59, QED 0.62
Compound (SMILES): CCN(CC)C[C@H](c1ccccc1F)N1CCN(C)CC1
InChIKey: RWPANTLIFBQUPV-QGZVFWFLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 293.43, ALogP 2.46, HBA 3, HBD 0, PSA 9.72, QED 0.8
Compound (SMILES): CCN(CC)C[C@@H](c1ccccc1F)N1CCN(C)CC1
InChIKey: RWPANTLIFBQUPV-KRWDZBQOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 293.43, ALogP 2.46, HBA 3, HBD 0, PSA 9.72, QED 0.8
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3cc(Cl)ccc3o2)cc1
InChIKey: JWJMPDHKYJTJFE-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 498.02, ALogP 5.39, HBA 5, HBD 3, PSA 92.6, QED 0.33
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)CC1CNCC(O)COc1cccc2[nH]ccc12
InChIKey: XEIJXVBJVUYOEK-VGMBQNGWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition constant against 5-hydroxytryptamine 1A receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 435.57, ALogP 3.32, HBA 4, HBD 3, PSA 77.59, QED 0.43
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1)NO
InChIKey: QJNANRJURVHWOE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 355.8, ALogP 2.8, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(-c3ccccc3)c2)cc1
InChIKey: ABTDLPNGXRILGJ-LJAQVGFWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 499.66, ALogP 5.66, HBA 4, HBD 3, PSA 79.46, QED 0.3
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)(C)C)NC(=O)c2cccc(C)c2)cc1
InChIKey: DRKSBIJCXVSMBY-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 411.55, ALogP 3.77, HBA 4, HBD 3, PSA 79.46, QED 0.55
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: YVIFJVYLCZWCDY-MHZLTWQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.62, ALogP 5.15, HBA 4, HBD 3, PSA 79.46, QED 0.36
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO
InChIKey: YJRJYIQWWPZSTM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 322.34, ALogP 1.26, HBA 5, HBD 3, PSA 104.73, QED 0.55
Compound (SMILES): COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)C2CCCCC2)cc1
InChIKey: VEUMPOBSVCGSCK-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 423.56, ALogP 3.91, HBA 4, HBD 3, PSA 79.46, QED 0.53
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(C)c2)cc1
InChIKey: QAEDPWRNBZNYSA-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 437.58, ALogP 4.3, HBA 4, HBD 3, PSA 79.46, QED 0.48
Compound (SMILES): Cc1cnc2c(c1C#N)c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: ONPULHKJGOILHF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 447.49, ALogP 3.34, HBA 7, HBD 0, PSA 73.87, QED 0.48
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CCC2CCCCC2)NC(=O)c2cccc(C)c2)cc1
InChIKey: MNECACXIBPFIKN-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 451.61, ALogP 4.69, HBA 4, HBD 3, PSA 79.46, QED 0.43
Compound (SMILES): COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2ccccc2)cc1
InChIKey: IKGMFBPZPYFXCZ-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.51, ALogP 3.7, HBA 4, HBD 3, PSA 79.46, QED 0.46
Compound (SMILES): Cc1cnc2c(c1C(N)=O)c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: KKIFTAWJPWBWBS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 465.51, ALogP 2.57, HBA 7, HBD 1, PSA 93.17, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1ccc(Oc2ccncc2)cc1)NO
InChIKey: JKUNGHMQRIALSQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 287.28, ALogP 1.11, HBA 5, HBD 3, PSA 100.55, QED 0.56
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: ALJVNNGOBYCHCX-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.54, ALogP 3.57, HBA 4, HBD 3, PSA 79.46, QED 0.43
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: SLCGCUWBLKUHMZ-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.98, ALogP 4.23, HBA 4, HBD 3, PSA 79.46, QED 0.39
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cccc(C)c2)cc1
InChIKey: JRASGERRYJAWSH-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 465.98, ALogP 4.23, HBA 4, HBD 3, PSA 79.46, QED 0.39
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cccc(C)c2)cc1
InChIKey: MMOQDAMRMLPVQY-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 465.98, ALogP 4.23, HBA 4, HBD 3, PSA 79.46, QED 0.39
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO
InChIKey: PHYSKKVCAUSYTL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 321.35, ALogP 2.15, HBA 5, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): Cc1c([N+](=O)[O-])nc2c(c1C(N)=O)c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: NFRQURWJFZJKAH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 510.51, ALogP 2.47, HBA 9, HBD 1, PSA 136.31, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccccc2)CC1
InChIKey: MLJOKPBESJWYGL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 190.29, ALogP 1.43, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): CC(c1ccccc1)N1CCN(C)CC1
InChIKey: CQTKDGNXBCFBTR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 204.32, ALogP 2, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): O=C(CNC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1)NO
InChIKey: QIPPGXSZCVCOPS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 320.73, ALogP 2.37, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: YSVZFAOMEBOOSO-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.56, ALogP 3.88, HBA 4, HBD 3, PSA 79.46, QED 0.41
Compound (SMILES): CCN(CC)CC(c1ccccc1)N1CCN(C)CC1
InChIKey: QZHZKQMPXMKFSY-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 275.44, ALogP 2.32, HBA 3, HBD 0, PSA 9.72, QED 0.79
Compound (SMILES): CCN(CC)CC(Cc1ccccc1)N1CCN(C)CC1
InChIKey: CYCQMMQAYFUSLF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 289.47, ALogP 2.19, HBA 3, HBD 0, PSA 9.72, QED 0.76
Compound (SMILES): CCN(CC)CC(CCc1ccccc1)N1CCN(C)CC1
InChIKey: XGFZKAGHYCTQJM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.49, ALogP 2.58, HBA 3, HBD 0, PSA 9.72, QED 0.73
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: WODFKORHABFTDS-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 499.53, ALogP 4.59, HBA 4, HBD 3, PSA 79.46, QED 0.36
Compound (SMILES): CCN(CC)CC(CCCc1ccccc1)N1CCN(C)CC1
InChIKey: BLYRKAZTYSKEBK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 317.52, ALogP 2.97, HBA 3, HBD 0, PSA 9.72, QED 0.69
Compound (SMILES): CCN(CC)CC(c1ccccc1C(F)(F)F)N1CCN(C)CC1
InChIKey: IXSIXHASDGLFGV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.44, ALogP 3.34, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Oc2ccncc2)cc1)NO
InChIKey: CBDJJSLRBITOQA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 323.33, ALogP 0.66, HBA 6, HBD 3, PSA 117.62, QED 0.53
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cccc(C)c2)C(=O)NCCNc2ccc(OC)cc2)cc1
InChIKey: KPXJFFDIIQKISF-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 461.56, ALogP 3.58, HBA 5, HBD 3, PSA 88.69, QED 0.38
Compound (SMILES): CCN(CC)CC(c1cccc(C(F)(F)F)c1)N1CCN(C)CC1
InChIKey: CNVGQBJQJKAOGI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.44, ALogP 3.34, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): CCN(CC)CC(c1ccc(C(F)(F)F)cc1)N1CCN(C)CC1
InChIKey: LQFHBUBAPAIBHY-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.44, ALogP 3.34, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): CCN(CC)CC(c1ccccc1Cl)N1CCN(C)CC1
InChIKey: QTTCACCZQJMMRH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 309.89, ALogP 2.97, HBA 3, HBD 0, PSA 9.72, QED 0.8
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: WVRIPDPILFUOBB-SANMLTNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 488.59, ALogP 3.53, HBA 5, HBD 4, PSA 108.56, QED 0.31
Compound (SMILES): CCOC(=O)Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: IIYLHXDBXNFGRZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 522.56, ALogP 2.89, HBA 8, HBD 1, PSA 106.58, QED 0.35
Compound (SMILES): O=C(CCC(=O)c1ccc(Oc2ccncc2)cc1)NO
InChIKey: MOJJTIYQNPKLMH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 286.29, ALogP 2.34, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): CCN(CC)CC(c1ccccc1C)N1CCN(C)CC1
InChIKey: BIAQKIDSZZQDQU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 289.47, ALogP 2.63, HBA 3, HBD 0, PSA 9.72, QED 0.8
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C)CC1
InChIKey: RWPANTLIFBQUPV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 293.43, ALogP 2.46, HBA 3, HBD 0, PSA 9.72, QED 0.8
Compound (SMILES): CCN(CC)CC(c1ccccc1OC)N1CCN(C)CC1
InChIKey: BDZPPLBQGSMZMH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 305.47, ALogP 2.33, HBA 4, HBD 0, PSA 18.95, QED 0.77
Compound (SMILES): COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2cccnc2)cc1
InChIKey: SUWIANDNSYYKNH-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 3707 nM (pChEMBL 5.429999828338623)
Descriptors: MW 418.5, ALogP 3.1, HBA 5, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2ccncc2)cc1
InChIKey: HQXBAXXLAMOWJO-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 6769 nM (pChEMBL 5.170000076293945)
Descriptors: MW 418.5, ALogP 3.1, HBA 5, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): CCN(CC)CC(c1c(F)cccc1F)N1CCN(C)CC1
InChIKey: KCFOJPQQBREGFX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 311.42, ALogP 2.6, HBA 3, HBD 0, PSA 9.72, QED 0.8
Compound (SMILES): CCN(CC)CC(c1ccc(F)cc1F)N1CCN(C)CC1
InChIKey: IKARDOLJSLXKHP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 311.42, ALogP 2.6, HBA 3, HBD 0, PSA 9.72, QED 0.8
Compound (SMILES): COC(=O)NCC(c1ccccc1F)N1CCN(C)CC1
InChIKey: BRBBCYZAHXLLCU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding to human Melanocortin 4 receptor
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 295.36, ALogP 1.47, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccco2)NC(=O)c2cccc(C)c2)cc1
InChIKey: NMZQLZZIKAKOPX-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.5, ALogP 3.17, HBA 5, HBD 3, PSA 92.6, QED 0.44
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2cncs2)NC(=O)c2cccc(C)c2)cc1
InChIKey: WCIOVUCILURSAQ-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki > 65000 nM (pChEMBL 4.186999797821045)
Descriptors: MW 438.55, ALogP 3.03, HBA 6, HBD 3, PSA 92.35, QED 0.42
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: PWLIJBOOAOUCQG-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 524.06, ALogP 5.91, HBA 5, HBD 3, PSA 92.6, QED 0.27