lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(OCC(=O)O)cc2Br)ccc1O
InChIKey: UUUBSJYRKJGJIB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.12, ALogP 5.3, HBA 4, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OCCc1c(O)c3c(c(C)c1OC)COC3=O)C(=O)OC2
InChIKey: CKAKDGWWTAAGQL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 616.45, ALogP 3.22, HBA 12, HBD 4, PSA 204.58, QED 0.2
Compound (SMILES): O=C(CNC(=O)C1CCCCC1C(=O)O)NO
InChIKey: ZUNWHEWUZMQWJV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 244.25, ALogP -0.5, HBA 4, HBD 4, PSA 115.73, QED 0.39
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](N)CN1C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FBLOOQCJQUJYQJ-NLELQJKNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against neuronal nitric oxide synthase (nNOS)
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.4, HBA 7, HBD 5, PSA 208.99, QED 0.1
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCCCC1)Cc1cccc2ccccc12
InChIKey: JNHZXGXHSIXVBS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration was measured against plasma renin from human
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 619.76, ALogP 2.92, HBA 7, HBD 4, PSA 153.72, QED 0.2
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2ccc(N/N=C(/S)NCCc3c[nH]c4ccccc34)c([N+](=O)[O-])c2)c1
InChIKey: FBQRMRQPHCFTHU-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.61, ALogP 4.02, HBA 7, HBD 6, PSA 178.82, QED 0.06
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2ccc(N/N=C(/S)NCCc3c[nH]c4ccccc34)c([N+](=O)[O-])c2)cc1
InChIKey: RGFJSJMNIKMQHW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.61, ALogP 4.02, HBA 7, HBD 6, PSA 178.82, QED 0.06
Compound (SMILES): O=C(O)c1ccc(N/C(S)=N\Nc2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2[N+](=O)[O-])cc1
InChIKey: CPBIGQWKSKVZNS-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.61, ALogP 4.02, HBA 7, HBD 6, PSA 178.82, QED 0.06
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: GXTXUZPKCHAUBA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.61, ALogP 4.02, HBA 7, HBD 6, PSA 178.82, QED 0.06
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SNMRTURMRZKVDV-NLELQJKNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 330.35, ALogP -3.48, HBA 7, HBD 6, PSA 203.79, QED 0.09
Compound (SMILES): N#Cc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: ZBWYYTCTRHNNTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 425.54, ALogP 3.37, HBA 6, HBD 1, PSA 76.77, QED 0.49
Compound (SMILES): S=C1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1Cc1ccccc1
InChIKey: PMVKMDBUCBQGHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 430.58, ALogP 3.83, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): O=C1CN(Cc2ccccc2)CCN1CCCc1c[nH]c2ccc(-n3cnnc3)cc12
InChIKey: ZEUXWOAJQAVEPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 414.51, ALogP 3.03, HBA 5, HBD 1, PSA 70.05, QED 0.5
Compound (SMILES): O=C1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1CCc1ccccc1
InChIKey: FVUNSWROPFFXFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 428.54, ALogP 3.07, HBA 5, HBD 1, PSA 70.05, QED 0.47
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N(C)C)Cc1cccc2ccccc12
InChIKey: RZMOWKJDMKEJNI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration was measured against plasma renin from human
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 579.7, ALogP 1.99, HBA 7, HBD 4, PSA 153.72, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCC2Cc3ccccc3C2=O)CC1
InChIKey: DBDYIVMHUJEXJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.46, ALogP 3.26, HBA 4, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Fc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: FPAXHQTWHNEGRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.52, ALogP 3.64, HBA 5, HBD 1, PSA 52.98, QED 0.5
Compound (SMILES): Clc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: WXSZHNICTMDLAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 434.98, ALogP 4.15, HBA 5, HBD 1, PSA 52.98, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: QIBWPYMXHPTSNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 457.58, ALogP 3.46, HBA 6, HBD 2, PSA 82.08, QED 0.42
Compound (SMILES): Fc1ccc(CCCN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: URHDHOCAMMJPFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against serotonin transporter (SERT) labeled with [3H]-citalopram in rat brain striatal membrane.
Measurement: IC50 = 223.4 nM (pChEMBL 6.650000095367432)
Descriptors: MW 431.6, ALogP 6.67, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): C[C@@H](C(=O)O)c1cc(CN)ccc1NC(=O)C[C@@H]1CCc2cc(Cl)cc3[nH]c(C(=O)O)c1c23
InChIKey: ICLHOKJNSAGBSD-RISCZKNCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity for glycine site of N-methyl-D-aspartate glutamate receptor determined by displacement of [3H]- DCKA (5,7-dichlorokynurenic acid) in rat cortical membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 469.93, ALogP 4.22, HBA 4, HBD 5, PSA 145.51, QED 0.35
Compound (SMILES): O=C(CCCN1CCN(CCC2Cc3cc(F)ccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: FFJCVBWFDDSTLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 426.51, ALogP 3.99, HBA 4, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): CCCc1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: BBQILAZFNVDEMU-PBIJAFQOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 520.71, ALogP 6.43, HBA 5, HBD 1, PSA 71.89, QED 0.31
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cnccc3CO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: WXWUURITEUPWMN-PCFKBGPBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 508.66, ALogP 4.97, HBA 6, HBD 2, PSA 92.12, QED 0.39
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C
InChIKey: CUYUGMHVGXPLGA-SWYRRKHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 437.6, ALogP 4.98, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): c1ccc(CCCN2CCC(CCOC(c3ccccc3)c3cccs3)CC2)cc1
InChIKey: UKJZZVOPNOUYAP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against serotonin transporter (SERT) labeled with [3H]-citalopram in rat brain striatal membrane.
Measurement: IC50 = 180.4 nM (pChEMBL 6.739999771118164)
Descriptors: MW 419.63, ALogP 6.59, HBA 3, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(SCC(=O)O)cc2Br)ccc1O
InChIKey: RUHGTYKCAYZMLS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.19, ALogP 6.01, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)NC(C)C
InChIKey: IBPJGZMJBIETIK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration was measured against plasma renin from human
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 648.81, ALogP 2.11, HBA 7, HBD 5, PSA 165.75, QED 0.17
Compound (SMILES): O=C(O)CCCNS(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: FMVXDYWABZQNQT-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.59, ALogP 2.66, HBA 7, HBD 6, PSA 178.82, QED 0.05
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(I)c2)C[C@H]1C
InChIKey: LYCSRKIBELQQIZ-SWYRRKHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 545.51, ALogP 5.44, HBA 3, HBD 0, PSA 26.79, QED 0.33
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIKey: DJPVNHLABTYAMF-LSHDLFTRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 495.56, ALogP 4.2, HBA 6, HBD 2, PSA 139.5, QED 0.22
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: IAOUVQRCRUKJNM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D4 in COS7 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 361.92, ALogP 6.3, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): c1ccc(C(OCCC2CCN(CCCc3cccnc3)CC2)c2ccccc2)cc1
InChIKey: DCJVMJIANHUMED-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against serotonin transporter (SERT) labeled with [3H]-citalopram in rat brain striatal membrane.
Measurement: IC50 = 194.1 nM (pChEMBL 6.710000038146973)
Descriptors: MW 414.59, ALogP 5.92, HBA 3, HBD 0, PSA 25.36, QED 0.41
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)O)C(=O)OC2
InChIKey: KBARFQMSXJWAKG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.23, ALogP 1.26, HBA 7, HBD 4, PSA 159.82, QED 0.39
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CCCc3ccccc3)CC2)c2cccs2)cc1
InChIKey: ZGIZBOLECRDANC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against serotonin transporter (SERT) labeled with [3H]-citalopram in rat brain striatal membrane.
Measurement: IC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 437.62, ALogP 6.73, HBA 3, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): O=C1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1Cc1ccccc1
InChIKey: MFHUVBVZMQDBAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 414.51, ALogP 3.03, HBA 5, HBD 1, PSA 70.05, QED 0.5
Compound (SMILES): O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(Cl)cc3)c2)c(Cl)c1
InChIKey: ZGGVWYRGZAGLQW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.7, ALogP 5.76, HBA 4, HBD 3, PSA 95.86, QED 0.42
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: HCCZVIPVSOHWHY-PRSJUXBDSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of HCV NS3 protease
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 894.98, ALogP 1.42, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: JFHKOMDCQBVNHI-GZIVZEMBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 519.45, ALogP 5.6, HBA 4, HBD 2, PSA 96.36, QED 0.32
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCCNS(=O)(=O)c2ccccc2)c1
InChIKey: WHSSOYNNHOWWJE-MFKUBSTISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 464.59, ALogP 4.68, HBA 4, HBD 2, PSA 96.36, QED 0.38
Compound (SMILES): CC(C)c1cc(Oc2ccc(NC(=O)C(=O)O)cc2)ccc1O
InChIKey: IYFXIQOKIGTZTQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 315.33, ALogP 3.33, HBA 4, HBD 3, PSA 95.86, QED 0.75
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NCC(=O)O)cc2Cl)ccc1O
InChIKey: CTNFCDIJTMBRPS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.23, ALogP 5.11, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): CN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O
InChIKey: QKIVRALZQSUWHH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 258.27, ALogP -0.16, HBA 4, HBD 3, PSA 106.94, QED 0.48
Compound (SMILES): CN(C)CCSc1cccc(C2(O)CCCCC2)n1
InChIKey: NJQKIZFGISMHHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor by the displacement of [3H]ketanserin radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 280.44, ALogP 2.89, HBA 4, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): COc1ccc2c(=O)c(Cn3ccnc3)c(-c3ccccc3)oc2c1
InChIKey: IXJJJDBWGBTNJP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome cytochrome P450 19A1 aromatase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 332.36, ALogP 3.71, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): CC(C)C1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: RXPAPCCJXCSKEB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 279.78, ALogP 2.16, HBA 5, HBD 2, PSA 80, QED 0.87
Compound (SMILES): CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: ZRFBRXIIMGWDFH-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Ability to inhibit thymidylate synthase derived from human leukemia K562 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.46, ALogP 1.6, HBA 8, HBD 5, PSA 178.97, QED 0.32
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: AEMREVUQYDCWAW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CN(C)CCSc1cccc(C2CCCCC2)n1
InChIKey: QPILPLUOWCUQIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor by the displacement of [3H]ketanserin radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 264.44, ALogP 3.78, HBA 3, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: BNHYAXPSLKKWBD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 3654 nM (pChEMBL 5.440000057220459)
Descriptors: MW 279.78, ALogP 2.31, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: SKJYINOHXUZOKK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 279.78, ALogP 2.31, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC(C)C1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: FDDMHKFXNLKISO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 4622 nM (pChEMBL 5.329999923706055)
Descriptors: MW 279.78, ALogP 2.16, HBA 5, HBD 2, PSA 80, QED 0.87
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCCC1c1cccnc1
InChIKey: GSCAICSUTUHIKD-JZGSEIKYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 542.64, ALogP 4.04, HBA 6, HBD 2, PSA 119.91, QED 0.37
Compound (SMILES): CN(C)CCSc1nc(C(C)(C)C)cs1
InChIKey: OSPHUVJGYFZGRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor by the displacement of [3H]ketanserin radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 244.43, ALogP 3.09, HBA 4, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2Cl)cc1
InChIKey: KLLKYTJZILMXAD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 461.97, ALogP 5.1, HBA 5, HBD 1, PSA 72.31, QED 0.32
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)OCc2ccccc2)n1
InChIKey: JRNLGRIRDACEEA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 412.88, ALogP 4.25, HBA 7, HBD 2, PSA 113.35, QED 0.44
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NC1CCCc2ccccc21
InChIKey: QQTWJGZZLJPVHO-OEBVTXOESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 2473 nM (pChEMBL 5.610000133514404)
Descriptors: MW 541.65, ALogP 4.48, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): CN(C)CCSc1cccc(Br)n1
InChIKey: ONJJIEKDZQAGJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor by the displacement of [3H]ketanserin radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 261.19, ALogP 2.5, HBA 3, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): CN(C)CCSc1cccc(-c2ccccc2)n1
InChIKey: KYRANNSMDBEVPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor by the displacement of [3H]ketanserin radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 258.39, ALogP 3.4, HBA 3, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N(C)Cc1ccccc1
InChIKey: PCKJJBIMKAITOP-FTJBHMTQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 515.61, ALogP 3.94, HBA 5, HBD 2, PSA 107.02, QED 0.37
Compound (SMILES): CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
InChIKey: MWYHLEQJTQJHSS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Ability to inhibit 5-lipoxygenase in guinea pig
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 318.38, ALogP 2.46, HBA 6, HBD 2, PSA 100.99, QED 0.54
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCc2ccccc2C1
InChIKey: PEYDLXUGPQEGEZ-SXOMAYOGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 2194 nM (pChEMBL 5.659999847412109)
Descriptors: MW 527.62, ALogP 3.87, HBA 5, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): CC(C)C[C@@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NC(C)c1ccccc1
InChIKey: UAZHKINNICKCCP-VTFDQJKESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 4705 nM (pChEMBL 5.329999923706055)
Descriptors: MW 515.61, ALogP 4.16, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCO)n1
InChIKey: URNIAKXYUQJBFB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 278.74, ALogP 1.89, HBA 5, HBD 3, PSA 98.05, QED 0.79
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: XUIBIPYYOOBIOH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCCN1CCOCC1
InChIKey: OVKVSVACJPYFHM-ULNSLHSMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 637.78, ALogP 2.26, HBA 8, HBD 4, PSA 157.38, QED 0.2
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)C(=O)O
InChIKey: QWIPRZJIZDEZJZ-ZNZIZOMTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 651.56, ALogP 3.52, HBA 6, HBD 4, PSA 144.91, QED 0.21
Compound (SMILES): CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: LGAMBGLWTORDNW-ZRBLBEILSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 581.67, ALogP 0.57, HBA 7, HBD 6, PSA 209.31, QED 0.08
Compound (SMILES): O=c1c2ccccc2oc2cc(Cn3ccnc3)ccc12
InChIKey: GFCUIFVKCOEHQN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPTLC analysis
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 276.3, ALogP 3.19, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): CC(=O)OCCCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: VNBZOAOCXAFRJW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 286.33, ALogP 1.8, HBA 6, HBD 2, PSA 104.12, QED 0.64
Compound (SMILES): Nc1nc(N)c(-c2ccccc2)c(CCCO)n1
InChIKey: YZNAOFOUJPSQCR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 244.3, ALogP 1.23, HBA 5, HBD 3, PSA 98.05, QED 0.75
Compound (SMILES): NC1=NC(c2cccc(OCc3ccccc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JQLXDOJOBIARNA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 405.89, ALogP 4.07, HBA 6, HBD 2, PSA 89.23, QED 0.67
Compound (SMILES): NC1=NC(c2cccc(OCc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: POJCBBWXTMJTRM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 405.89, ALogP 4.07, HBA 6, HBD 2, PSA 89.23, QED 0.67
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2ccc(-c3ccccc3)cc2C1=O)C(=O)O
InChIKey: IPBUPOIKMNEPGS-ULNSLHSMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 598.7, ALogP 3.27, HBA 6, HBD 4, PSA 144.91, QED 0.21
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1cccnc1
InChIKey: ICYVDMBWMGFEMP-RPWUZVMVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 502.57, ALogP 2.99, HBA 6, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)cc1
InChIKey: VOTCSLPLSNWCIJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 427.53, ALogP 4.45, HBA 5, HBD 1, PSA 72.31, QED 0.36
Compound (SMILES): CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: PTKUXWVYYVOZRE-NSOVKSMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 576.72, ALogP 4.51, HBA 7, HBD 2, PSA 110.8, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CSCCCc1ccccc1)OCc1cccnc1
InChIKey: VZRKGDOTBQOIIT-LQJZCPKCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 609.79, ALogP 5.97, HBA 6, HBD 2, PSA 97.39, QED 0.14
Compound (SMILES): CN(C)CCSC(C)(C)C
InChIKey: GGNMUZPXZVTCHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor by the displacement of [3H]ketanserin radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 161.31, ALogP 2.08, HBA 2, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2C)c(C(F)(F)F)c1
InChIKey: RFSCITKGZPCVNC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 525.55, ALogP 5.44, HBA 6, HBD 1, PSA 83.39, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CSC(C)(C)C
InChIKey: WUKLOIZMYLWBNL-ZEQRLZLVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 513.7, ALogP 4.94, HBA 6, HBD 2, PSA 97.39, QED 0.39
Compound (SMILES): CC(C)(C)SCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIKey: PREAUSWWUOHODN-SVBPBHIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 547.72, ALogP 5.14, HBA 6, HBD 2, PSA 97.39, QED 0.31
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cc[nH]cc-2n1
InChIKey: FNKKWQOJVUTUQG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 460.97, ALogP 3.42, HBA 5, HBD 1, PSA 86.37, QED 0.51
Compound (SMILES): CC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: OXOTXDHSGCISLV-SVBPBHIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 532.71, ALogP 5.35, HBA 5, HBD 2, PSA 84.5, QED 0.33
Compound (SMILES): CN(C)CCSc1nc(-c2ccccc2)cs1
InChIKey: OFZLYUMNCUQVJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor by the displacement of [3H]ketanserin radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 264.42, ALogP 3.46, HBA 4, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)c(Cl)c1
InChIKey: UYKAAMQABIZOIG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 461.97, ALogP 5.1, HBA 5, HBD 1, PSA 72.31, QED 0.32
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2C)cc1
InChIKey: MTMUKLFHGCASKC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 441.56, ALogP 4.76, HBA 5, HBD 1, PSA 72.31, QED 0.35
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIKey: KTKLTHUYPCAZCE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.97, ALogP 4.77, HBA 6, HBD 1, PSA 83.39, QED 0.4
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)c(C(F)(F)F)c1
InChIKey: CUPDTZVKFIMRRN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 495.53, ALogP 5.47, HBA 5, HBD 1, PSA 72.31, QED 0.28
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: XLSFOJRQQXHIGD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 460.97, ALogP 3.42, HBA 5, HBD 1, PSA 86.37, QED 0.51
Compound (SMILES): NC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIKey: UVJOUYXWFNHFIO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 518.02, ALogP 2.42, HBA 7, HBD 1, PSA 118.6, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1
InChIKey: ZHSRABCDAAITJX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against Phosphodiesterase 4C (PDE4C) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 399.31, ALogP 3.43, HBA 7, HBD 0, PSA 112.29, QED 0.29
Compound (SMILES): O=c1oc(-c2ccccc2Cl)nc2ccccc12
InChIKey: TYZXFRGEMSHXIR-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 257.68, ALogP 3.51, HBA 3, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIKey: WSCXNRYTEGYOOB-VJBWXMMDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 522.6, ALogP 1.6, HBA 6, HBD 4, PSA 144.91, QED 0.29
Compound (SMILES): C=CCc1cc2cccnc2c(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: KJLVJCFCBOJYEX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against Phosphodiesterase 4C (PDE4C) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 291.31, ALogP 3.93, HBA 4, HBD 0, PSA 68.92, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccco3)cc3cccnc23)c1
InChIKey: PFKDOFDHKJKNBI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against Phosphodiesterase 4C (PDE4C) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.3, ALogP 4.47, HBA 5, HBD 0, PSA 82.06, QED 0.41
Compound (SMILES): O=S(=O)(Oc1cc2cccnc2c(-c2cccc(Cl)c2)n1)C(F)(F)F
InChIKey: UPDYILNMMTZICX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against Phosphodiesterase 4C (PDE4C) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 388.75, ALogP 4.18, HBA 5, HBD 0, PSA 69.15, QED 0.5
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1
InChIKey: NOQNVSWPAYLUMZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.97, ALogP 4.77, HBA 6, HBD 1, PSA 83.39, QED 0.4
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2ccc(Cl)cc12
InChIKey: UFSWHVVYOZGHQQ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 383.57, ALogP 4.11, HBA 3, HBD 0, PSA 43.1, QED 0.59
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCNC(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: RMLJJALZEPRGDU-PVHODMMVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 546.67, ALogP 2.89, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCNC(=O)OCc1ccccc1)C(=O)O
InChIKey: JYFVLQFUNILWSZ-SGNDLWITSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 526.63, ALogP 2.23, HBA 6, HBD 5, PSA 145.86, QED 0.24
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c[n+]([O-])ccc2[nH]1
InChIKey: LATAMKXJDNPECS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 476.97, ALogP 2.7, HBA 5, HBD 1, PSA 100.42, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C
InChIKey: JIMHQYPASLNACB-GOTSBHOMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.68, ALogP 4.55, HBA 6, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)Cc3ccc(CN(C)S(=O)(=O)Cc4ccc5[nH]cc(CCN(C)C)c5c4)cc3)cc12
InChIKey: GICSJGBGXBQUQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity was determined towards cloned human 5-hydroxytryptamine 1D receptor using [3H]5-CT radioligand
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 692.95, ALogP 4.78, HBA 6, HBD 2, PSA 112.82, QED 0.15
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3nc2C1=O)C(=O)O
InChIKey: BDRKJDRHTIDJDK-DSITVLBTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 573.65, ALogP 2.15, HBA 7, HBD 4, PSA 157.8, QED 0.23
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NC(C)c1ccccc1
InChIKey: UAZHKINNICKCCP-WSMRJJHLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 515.61, ALogP 4.16, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): O=c1oc(-c2ccccc2Br)nc2ccccc12
InChIKey: RYRROGBSEYPKTN-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 302.13, ALogP 3.62, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(F)c1
InChIKey: MISCAJYFZRNJLO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.52, ALogP 4.26, HBA 6, HBD 1, PSA 83.39, QED 0.43
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2C)c(C(F)(F)F)c1
InChIKey: KDQKORHECAGQMU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 509.55, ALogP 5.78, HBA 5, HBD 1, PSA 72.31, QED 0.26
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3c(OC)c2C1=O)C(=O)O
InChIKey: PAILGNIROCKBQU-ZNZIZOMTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 602.69, ALogP 2.77, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1Cc2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: WKFUXNDEVSIEGA-PKTNWEFCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 7877 nM (pChEMBL 5.099999904632568)
Descriptors: MW 558.68, ALogP 3.12, HBA 5, HBD 4, PSA 127.84, QED 0.26
Compound (SMILES): CCCOc1ccc(C2N=C(N)N=C(N)N2c2cccc(Cl)c2)cc1
InChIKey: KNQLUUYDCOXNAX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 357.85, ALogP 3.28, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: FWBIMLMZISAUKA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: YRAOVTHKXFGTRW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.65
Compound (SMILES): NC1=NC(c2cccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JGKAPLMXNSTCCA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 553.28, ALogP 6.3, HBA 7, HBD 2, PSA 98.46, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3cccc(OC)c3cc2C1=O)C(=O)O
InChIKey: YCHWBZQRFSMZCL-PVHODMMVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 602.69, ALogP 2.77, HBA 7, HBD 4, PSA 154.14, QED 0.21