lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCc1noc([C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)n1
InChIKey: JWCZESHICIVDKS-OALUTQOASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 540.51, ALogP 2.43, HBA 8, HBD 5, PSA 201.18, QED 0.15
Compound (SMILES): COC(=O)c1cc2c(cc1OC)ncn2-c1ccccc1
InChIKey: AIARRPNZZRCXGD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 282.3, ALogP 2.82, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](COCc1ccccc1)NS(C)(=O)=O
InChIKey: LFYDTNGNBDVIGD-VQTJNVASSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 475.57, ALogP 0.55, HBA 6, HBD 3, PSA 130.67, QED 0.36
Compound (SMILES): O=Cc1cccc(-c2ccc(S(=O)(=O)NCCNC(=O)C(=O)[C@H](Cc3ccccc3)NC(=O)c3c(Cl)cccc3Cl)s2)c1
InChIKey: FEGWECWGCMIISJ-DEOSSOPVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 658.59, ALogP 4.54, HBA 7, HBD 3, PSA 138.51, QED 0.11
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(CN2CCN(c3ccccn3)CC2)cc1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)cccc1Cl
InChIKey: QFAHARZTTSOXBO-PMERELPUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 723.68, ALogP 3.72, HBA 8, HBD 3, PSA 140.81, QED 0.13
Compound (SMILES): N#Cc1cccc(-c2ccc(S(=O)(=O)NCCNC(=O)C(=O)[C@H](Cc3ccccc3)NC(=O)c3c(Cl)cccc3Cl)s2)c1
InChIKey: QDKXDYXGTKJULA-DEOSSOPVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 655.59, ALogP 4.6, HBA 7, HBD 3, PSA 145.23, QED 0.15
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: KUHKUEPPTKJUMQ-QHCPKHFHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 562.67, ALogP 2.82, HBA 7, HBD 3, PSA 134.33, QED 0.18
Compound (SMILES): N=C(NCCCCN1CCCC1)NCc1ccc(Cl)cc1
InChIKey: SSNHFYZOWVQRNS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 308.86, ALogP 2.83, HBA 2, HBD 3, PSA 51.15, QED 0.41
Compound (SMILES): N=C(NCCCN1CCCC1)Nc1ccc(Cl)cc1
InChIKey: SSZRWJLVUUGOGZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 280.8, ALogP 2.76, HBA 2, HBD 3, PSA 51.15, QED 0.44
Compound (SMILES): CSc1cc2c(cc1F)CCN2C[C@H](C)N
InChIKey: IGAAICGMRRWZJW-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Functional activity against human 5-hydroxytryptamine 2A receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 240.35, ALogP 2.26, HBA 3, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl
InChIKey: KRVOJOCLBAAKSJ-KSSFIOAISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity towards DA D-2 receptor using radioligand [3H]SPI
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCCCNC(=O)Oc1ccc(F)cc1
InChIKey: BBRKGHBKCGBRNK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 11518 nM (pChEMBL 4.940000057220459)
Descriptors: MW 211.24, ALogP 2.71, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CCCCNC(=O)Oc1ccc(OCc2ccccc2)cc1
InChIKey: HWXVDEAMULKKDC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 299.37, ALogP 4.15, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(C#N)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: XAHZNXCLIADPOW-DCRVZYSOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 397.56, ALogP 3.96, HBA 4, HBD 0, PSA 64.41, QED 0.68
Compound (SMILES): CCCCCc1noc([C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)n1
InChIKey: ARNFYZZEKXLWNP-ROUUACIJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 526.48, ALogP 2.04, HBA 8, HBD 5, PSA 201.18, QED 0.17
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=C(Cl)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: KTLYVMHWENVCAM-WJNXFHOPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 407, ALogP 4.34, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc23)cc1F
InChIKey: MISABCOQMALEGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-2 enzyme
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 396.44, ALogP 5.32, HBA 4, HBD 0, PSA 56.51, QED 0.47
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1C
InChIKey: WPXHLCRXNRVXOL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 238.29, ALogP 3.34, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1CO
InChIKey: LGRRHBCWSVNDAX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 254.29, ALogP 2.53, HBA 4, HBD 1, PSA 47.28, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C)c2C(=O)NO)cc1
InChIKey: WTWNYQALQSSSPL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.49, ALogP 3.52, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CN1CCC(CCC(=O)N2CCCC(C(=O)NCCC(=O)O)C2)CC1
InChIKey: FESCEKWSTPKQHV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.46, ALogP 0.94, HBA 4, HBD 2, PSA 89.95, QED 0.71
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc23)cc1F
InChIKey: BZOBGQWGXDLWEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-2 enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.43, ALogP 4.56, HBA 4, HBD 1, PSA 82.53, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2oc3ccccc3c2-c2ccc(F)cc2)cc1
InChIKey: LTVLTXKJASKRMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-2 enzyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.41, ALogP 5.31, HBA 3, HBD 0, PSA 47.28, QED 0.49
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
InChIKey: VHXNKPBCCMUMSW-FQEVSTJZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.36, ALogP 1.99, HBA 8, HBD 1, PSA 124.56, QED 0.31
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(I)cc21
InChIKey: KZFPTLZBQZDFHT-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Functional activity against human 5-hydroxytryptamine 2A receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 320.15, ALogP 2.14, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): C[C@H](NC(=O)OCc1ccc(COC(=O)N[C@@H](C)C(=O)NCc2ccc(CN)cc2)cc1)C(=O)NCc1ccc(CN)cc1
InChIKey: UFOLUMXDIVXLEH-VXKWHMMOSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 604.71, ALogP 2.47, HBA 8, HBD 6, PSA 186.9, QED 0.16
Compound (SMILES): C[C@@H](NC(=O)OCc1ccc(COC(=O)N[C@H](C)C(=O)NCc2ccc(CN)cc2)cc1)C(=O)NCc1ccc(CN)cc1
InChIKey: UFOLUMXDIVXLEH-FGZHOGPDSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 604.71, ALogP 2.47, HBA 8, HBD 6, PSA 186.9, QED 0.16
Compound (SMILES): CN(CC(=O)NCc1ccc(CN)cc1)C(=O)OCc1ccc(COC(=O)N(C)CC(=O)NCc2ccc(CN)cc2)cc1
InChIKey: ACULTQKPVQHRLM-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.71, ALogP 2.37, HBA 8, HBD 4, PSA 169.32, QED 0.22
Compound (SMILES): NCc1ccc(CNC(=O)CNC(=O)OCc2ccc(COC(=O)NCC(=O)NCc3ccc(CN)cc3)cc2)cc1
InChIKey: IEDBGWNXIHURPN-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 576.65, ALogP 1.69, HBA 8, HBD 6, PSA 186.9, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H]1COC(=O)C1)C(C)C
InChIKey: YDQLGYMECOFUJR-SJVNDZIOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.53, ALogP -0.48, HBA 7, HBD 5, PSA 162.93, QED 0.28
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(Cl)cc2c1N1CCNCCC1C2
InChIKey: USHJYIMZTIQJAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.29, ALogP 4.39, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CCc1ccc2cc(OC(=O)NC3CCCCC3)ccc2c1
InChIKey: UIXGBFPEEHLFJO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 3532 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.4, ALogP 4.82, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): Nc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: CWWDFLKHYMXBBB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 323.44, ALogP 2.59, HBA 3, HBD 2, PSA 58.36, QED 0.83
Compound (SMILES): CSc1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: DRIFMTMQZABPAS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 355.51, ALogP 4.19, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=C(I)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: XMQMZYQNOSKHEN-WJNXFHOPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 498.45, ALogP 4.53, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): CSc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KQOBLYYYOTZPTL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 354.52, ALogP 3.73, HBA 3, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NCCCN1CCCC1
InChIKey: GYQIXVPRMPWWRJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 280.8, ALogP 2.48, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=S(=O)(NCCCN1CCCC1)c1ccc2ccccc2c1
InChIKey: LBPRJFNYGWRQEW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 318.44, ALogP 2.6, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Oc1ccc(C[C@H]2CCCN2CCCCCCN2CCC[C@H]2Cc2ccc(O)c(O)c2)cc1O
InChIKey: VQJOREUOQIWUDM-PSWAGMNNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 in rat striatal membranes using [3H]SCH-23390
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 468.64, ALogP 4.78, HBA 6, HBD 4, PSA 87.4, QED 0.28
Compound (SMILES): O=C(O)CCNC(=O)C1CCN(C(=O)CCC2CCNCC2)C1
InChIKey: GDEQCJXHHVMPLM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 325.41, ALogP 0.21, HBA 4, HBD 3, PSA 98.74, QED 0.62
Compound (SMILES): COc1ccc2c(ncn2-c2ccccc2)c1OC
InChIKey: JRWVZOGXZFWDAG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.29, ALogP 3.04, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): Clc1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIKey: NGXRAELNXZLHSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 298.82, ALogP 3.73, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): O=C(Cc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: FMXANIBBPDXMDW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 326.42, ALogP 3.15, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CN=C4C=C(O)C5CC5[C@]4(C)C3CC[C@@]21C
InChIKey: QSCGAVYHYGPGTM-YJRDHCRSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 384.56, ALogP 4.51, HBA 3, HBD 2, PSA 61.69, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H]1CNC(=O)C1)C(C)C
InChIKey: GWQIQTUGHXXYQV-SJVNDZIOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.55, ALogP -0.91, HBA 6, HBD 6, PSA 165.73, QED 0.26
Compound (SMILES): CCCCCCCCCCCCc1nnn(CC(=O)Nc2c(OC)cc(OC)cc2OC)n1
InChIKey: HSLUXBPFLHOFLX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 461.61, ALogP 4.8, HBA 8, HBD 1, PSA 100.39, QED 0.34
Compound (SMILES): COc1cccc(C(O)CNC2CCN(Cc3ccccc3)CC2)c1OC
InChIKey: DDKCQCRIRIGWFA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 370.49, ALogP 2.99, HBA 5, HBD 2, PSA 53.96, QED 0.75
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NC(=O)CC(NC(=O)c1ccc2nc(Cc3nc4ccccc4[nH]3)n(C)c2c1)C(=O)O
InChIKey: MUBRTZUPIWFOTR-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 618.63, ALogP 1.91, HBA 10, HBD 4, PSA 202.44, QED 0.17
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NC(=O)C[C@H](NC(=O)c1ccc2nc(Cc3nc4cc(C(N)=O)ccc4[nH]3)n(C)c2c1)C(=O)OCc1ccccc1
InChIKey: AFPBMVNSJBBMPQ-NDEPHWFRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 751.78, ALogP 2.66, HBA 12, HBD 4, PSA 234.53, QED 0.13
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CCP(=O)(O)O)C(=O)O)cc21
InChIKey: CYYBNWSGANYTMN-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 514.44, ALogP 0.89, HBA 7, HBD 6, PSA 213.52, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(CC=C(C)C)C(=O)NO)cc1
InChIKey: COEXRWHXVMMHEF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 327.4, ALogP 2.09, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OC[C@@H]4CO4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: MRMVSXBCKQGIRC-HHWLIEDYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: inhibition of 1.0 nM [3H]- DAGO binding to guinea pig brain membrane opioid receptor mu
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 399.49, ALogP 1.74, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: KKQMABIOYQQXFZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.21, ALogP 4.49, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(Cc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: FFNGZZGBPVQFBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 326.42, ALogP 3.15, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)nn2C)CC1
InChIKey: WEGSBUBJYGWBQE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was evaluated for its binding affinity to COS cell membrane expressing the human Alpha-1A adrenergic receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.58, ALogP 3.04, HBA 6, HBD 0, PSA 53.84, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: GGGHOARHZNQZFF-UBCBZESQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type-2 human steroid 5-alpha-reductase.
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 372.55, ALogP 3.82, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(CC)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: CKIDATLRUHCUAK-KFFMOSLCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.61, ALogP 4.5, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: WGXIPTXZHSOQQB-DCRVZYSOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 386.58, ALogP 4.11, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)c1c(F)cccc1F
InChIKey: VMHSXXYBIGKEMM-CDOGOKGZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 413.51, ALogP 5.06, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZDGSWUBIMMFISL-IQTRWBIESA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1033.23
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(=O)O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: BYDYOAYMMFPOIW-IQTRWBIESA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1034.21
Compound (SMILES): CN1CCN(C2=Nc3ccccc3NC3C2=NNN3C)CC1
InChIKey: WYRIJHCGNDVNTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against Dopamine receptor D2 in calf caudate tissue, using [3H]spiperone as the radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.38, ALogP 0.52, HBA 7, HBD 2, PSA 58.5, QED 0.73
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIKey: IZRNNHZGLFZJGH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 441.66, ALogP 7.09, HBA 5, HBD 1, PSA 72.7, QED 0.3
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN(C)C)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: KSPHQGHIKWDZMN-FJZLEIPDSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1079.3
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCNC)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: UUNNUVVNLDXCSN-SMJYJBDCSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1065.27
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCC(=O)O)C(C)C
InChIKey: ZDCFKFWTJVRWLN-IXDGSTSKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.52, ALogP -0.32, HBA 6, HBD 6, PSA 173.93, QED 0.25
Compound (SMILES): C=CCOc1ccc2c(ncn2-c2ccccc2)c1Br
InChIKey: HVIXRKTVUXNDKM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.2, ALogP 4.35, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Oc1ccc2c(ncn2-c2ccccc2)c1Br
InChIKey: GYFBHWXMWWQUOF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.13, ALogP 3.49, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): COc1ccc(CNc2nc(N3CCCCCC3)nc3c2ncn3C(C)C)cc1
InChIKey: VAMQCZGCVYXCRQ-UHFFFAOYSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Mus musculus
UniProt: P49891
Assay: Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.52, ALogP 4.41, HBA 7, HBD 1, PSA 68.1, QED 0.67
Compound (SMILES): CC1(C)CC(=O)Nc2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: FRCJKSNXURVRRW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transactivation potency for Retinoic acid receptor beta
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 3.4, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC1(C)CCNc2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: SIQAHEVWLUDACF-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transactivation potency for Retinoic acid receptor beta
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 305.38, ALogP 3.88, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): O=C1CC(c2ccccc2)/C(=C\I)O1
InChIKey: BTNAULOGRAPUBV-JXMROGBWSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Binding constant to alpha-chymotrypsin was determined by competitive inhibition assay with BTEE as substrate
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 300.1, ALogP 2.99, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CCCCN1CC2CC(NC(=O)N3CC(C)(C)c4ccccc43)CC(C1)N2C
InChIKey: CGDPWMYKOHALQW-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.57, ALogP 3.44, HBA 3, HBD 1, PSA 38.82, QED 0.86
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)n(C)n2)CC1
InChIKey: OALIYDQKZULGGT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was evaluated for its binding affinity to COS cell membrane expressing the human Alpha-1A adrenergic receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 425.58, ALogP 3.04, HBA 6, HBD 0, PSA 53.84, QED 0.68
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N(CO)[C@H](C=O)Cc1ccccc1
InChIKey: ZRLOUSTVAIBANI-BGERDNNASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Tested for inhibitory activity against calpain.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.49, ALogP 2.53, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): CN1CCN(C2=Nc3cc(Br)ccc3Nc3nn(C)nc32)CC1
InChIKey: QFNCVVVDCLLXHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity Dopamine receptor D2 in calf caudate tissue, using [3H]spiperone as the radioligand
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.26, ALogP 1.96, HBA 7, HBD 1, PSA 61.58, QED 0.76
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)c(Cl)cc3Nc3nn(C)nc32)CC1
InChIKey: RFBJFKSGKFSZCA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against Dopamine receptor D2 in calf caudate tissue, using [3H]spiperone as the radioligand
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 366.26, ALogP 2.5, HBA 7, HBD 1, PSA 61.58, QED 0.78
Compound (SMILES): CN1CCN(C2=Nc3cc(C(F)(F)F)ccc3Nc3nn(C)nc32)CC1
InChIKey: IKFULDMFCGUCGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against Dopamine receptor D2 in calf caudate tissue, using [3H]spiperone as the radioligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.36, ALogP 2.22, HBA 7, HBD 1, PSA 61.58, QED 0.78
Compound (SMILES): CN(C)C(=S)Oc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: VQEHSXWQZHZMJJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 297.38, ALogP 3.25, HBA 4, HBD 0, PSA 30.29, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: ZAFMFDKGUGVXFS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 240.33, ALogP 3.75, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CN(C)CCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: TVCMMAFYYAKVLR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 295.39, ALogP 3.36, HBA 4, HBD 0, PSA 30.29, QED 0.65
Compound (SMILES): CCOc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN(CC)CC)cc2)C(=O)NO)cc1
InChIKey: JQVXQUOPUHBHAD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.61, ALogP 3.09, HBA 7, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: NBMOVRAPBWKSOS-RZJCKZIGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]-naloxone to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1065.24
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC(C)(C)[C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: OEGHPXWUWKEXCF-WJMAAKBCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]-naloxone to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1047.27
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1ccccc1
InChIKey: WIQNHDTZROVWEI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.53, ALogP 2.34, HBA 4, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): CC(C)CC(CC(=O)O)NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: LZPPYUNNJYIBTG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.54, ALogP 2.01, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): CC(CC(=O)O)NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: POPLTANACXUDAZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.46, ALogP 0.98, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): CN(CCC(=O)O)C(=O)C1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: WSGZUVRAVUYFHJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.46, ALogP 0.94, HBA 4, HBD 2, PSA 89.95, QED 0.71
Compound (SMILES): CCCCC(C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@H]3[C@@H](C)CO[C@]3(O)C[C@H]12
InChIKey: QPSWVYBJANGZBF-AKWCJZDPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.59, ALogP 4.55, HBA 5, HBD 2, PSA 93.06, QED 0.45
Compound (SMILES): CCCCN1CC2CC(NC(=O)c3nn(C)c4ccccc34)CC(C1)N2C
InChIKey: VNJFPIYCOWKOMT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 369.51, ALogP 2.25, HBA 5, HBD 1, PSA 53.4, QED 0.88
Compound (SMILES): CCCCCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: KZRXIOLUOMCCGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-hydroxy-2-(di-n-propylamino) tetralin binding from 5-hydroxytryptamine 1A receptor site.
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 308.9, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(Cc3cc(OCC(=O)O)ccc3C(=O)O)C(=O)O)cc21
InChIKey: FUISGSFZNLHRAT-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 614.57, ALogP 1.73, HBA 9, HBD 6, PSA 239.82, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCC(C)C)(Cc2cccnc2)C(=O)NO)cc1
InChIKey: JGDVFBCMNUSQQW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 406.5, ALogP 2.79, HBA 6, HBD 2, PSA 105.59, QED 0.49
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(Cc3ccccc3)C1N2Cc1ccccc1
InChIKey: YSZQKPILONCHJM-ZCJYOONXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against erythrocyte acetylcholinesterase (AChE) in humans.
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.55, ALogP 4.91, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OC)cccc2C(=O)NO)cc1
InChIKey: NRADMZCIASMSFG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 442.49, ALogP 3.22, HBA 6, HBD 2, PSA 105.17, QED 0.41
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc23)cc1Cl
InChIKey: HAUPIEHCTKNHQE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-2 enzyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.88, ALogP 5.08, HBA 4, HBD 1, PSA 82.53, QED 0.51
Compound (SMILES): COc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: BMNCXCJXZKZJII-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc23)cc1Cl
InChIKey: QKZDFTTXIOTSIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-2 enzyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.89, ALogP 5.83, HBA 4, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-c2oc3ccccc3c2-c2ccc(F)cc2)cc1
InChIKey: WVSOERYRTLIVHL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-2 enzyme
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 367.4, ALogP 4.55, HBA 3, HBD 1, PSA 73.3, QED 0.58
Compound (SMILES): Clc1ccc(-c2cc(C3CCNCC3)[nH]n2)cc1
InChIKey: GELALLNTKKLQLM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 261.76, ALogP 3.2, HBA 2, HBD 2, PSA 40.71, QED 0.87
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3ccccc3C(F)(F)F)n2)cc1)C(=O)O
InChIKey: OYIYBLOVOOUFIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha in CV-1 cell was determined
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 464.44, ALogP 4.8, HBA 6, HBD 1, PSA 94.68, QED 0.46
Compound (SMILES): CCCc1nc(C)n2c(O)nnc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SJEDGFOTNWYBLX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 426.48, ALogP 3.53, HBA 8, HBD 2, PSA 117.77, QED 0.43
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: POVZJFCCQNWRJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha in CV-1 cell was determined
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.41, ALogP 5.77, HBA 6, HBD 1, PSA 94.68, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCNCC2)C(=O)NO)cc1
InChIKey: UYZJHIMWVUKUOA-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 534.59, ALogP 0.7, HBA 9, HBD 3, PSA 146.74, QED 0.3
Compound (SMILES): C=C/C(C)=C1\C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/C(C)CCCC)CC[C@@H]2C(=O)O
InChIKey: HUKHRFOKRJDBAD-YLOBYUIDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 428.57, ALogP 5.57, HBA 4, HBD 1, PSA 80.67, QED 0.4
Compound (SMILES): Cc1nc(C2CC2)c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2nc(O)nn12
InChIKey: XUQSZZSSGXTHSB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 424.47, ALogP 3.45, HBA 8, HBD 2, PSA 117.77, QED 0.44
Compound (SMILES): C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/C(C)CCCC)CC[C@@H]2C(=O)OP(=O)(OCC)OCC
InChIKey: PYJCCAGXSBOWEO-ZSTOFSAOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 566.63, ALogP 6.08, HBA 9, HBD 0, PSA 122.27, QED 0.11
Compound (SMILES): C=C1C[C@@H](CO[C@@H]2CC[C@@]3(OC(C)=O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O
InChIKey: YGMJUEYNRVHCAT-OOXKPLBXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: inhibition of 1.0 nM [3H]- DAGO binding to guinea pig brain membrane opioid receptor mu
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 495.57, ALogP 2.78, HBA 8, HBD 1, PSA 94.53, QED 0.48
Compound (SMILES): C=C1C[C@H](CO[C@@H]2CC[C@@]3(OC(C)=O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O
InChIKey: YGMJUEYNRVHCAT-WZWNCYKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: inhibition of 1.0 nM [3H]- DAGO binding to guinea pig brain membrane opioid receptor mu
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 495.57, ALogP 2.78, HBA 8, HBD 1, PSA 94.53, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)c3ccccc3C2)cc1
InChIKey: DQLYCEYLLWWOCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-2 enzyme
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 364.44, ALogP 4.74, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: OQAPWZCMAFFBBL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): CC(C)[C@H](CO)N(Cc1cccc(F)c1)c1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: NHIJFJUCOFHPIE-QFIPXVFZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 497.02, ALogP 5.97, HBA 7, HBD 2, PSA 79.1, QED 0.3
Compound (SMILES): C#C[C@H](CC(=O)OCC)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1
InChIKey: ZHCINJQZDFCSEL-CYBMUJFWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.4, ALogP 0.76, HBA 5, HBD 4, PSA 134.37, QED 0.22
Compound (SMILES): c1ccc(-n2cnc3cc(OCCN4CCOCC4)ccc32)cc1
InChIKey: MGIAPSWVYILGFG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 323.4, ALogP 2.74, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): CC1=C2C[C@@]3(C)C(=CCC[C@@H]3C(=O)O)C=C2OC1=O
InChIKey: VFBTUNRAFFHJBY-ABAIWWIYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.29, ALogP 2.57, HBA 3, HBD 1, PSA 63.6, QED 0.74